ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5759945

COC(=O)c1ccc(cc1)NC(=O)CN2CCC(CC2)(c3ccccc3)O

Chemical ID:

5759945

Name [?]:

methyl 4-[2-(4-hydroxy-4-phenyl-1-piperidyl)acetyl]aminobenzoate

SMILES [?]:

COC(=O)c1ccc(cc1)NC(=O)CN2CCC(CC2)(c3ccccc3)O

InChi [?]:

InChI=1/C21H24N2O4/c1-27-20(25)16-7-9-18(10-8-16)22-19(24)15-23-13-11-21(26,12-14-23)17-5-3-2-4-6-17/h2-10,26H,11-15H2,1H3,(H,22,24)

InChi Info:

AuxInfo=1/1/N:1,24,23,25,22,26,6,10,7,9,17,19,16,20,14,5,21,8,12,3,18,11,15,13,4,27,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:27nCOCOCCCCCCNCOCNCCCCCCCCCCCO/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;s16;s17;s18;s15s19;s18;s21;d22;s23;d24;d21s25;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄N₂O₄
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2032
Area:	595.218
Solvation:	-4.67727
Coulombic:	-63.1499

Bond Count [?]

All:	29
Single:	21
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	368.426
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	2.03
LogP (Chemaxon):	1.85

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value