ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6600641

Chemical ID:

6600641

Name [?]:

1-piperidylcarbonylmethyl 4-dimethylaminobenzoate

SMILES [?]:

CN(C)c1ccc(cc1)C(=O)OCC(=O)N2CCCCC2

InChi [?]:

InChI=1/C16H22N2O3/c1-17(2)14-8-6-13(7-9-14)16(20)21-12-15(19)18-10-4-3-5-11-18/h6-9H,3-5,10-12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,19,18,20,6,8,5,9,17,21,13,7,4,14,10,2,16,15,11,12/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:21nCNCCCCCCCCOOCCONCCCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s14;s16;s17;s18;s19;s16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₂N₂O₃
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	9.43748
Area:	510.658
Solvation:	-3.32898
Coulombic:	-42.808

Bond Count [?]

All:	22
Single:	17
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	290.358
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	2.35
LogP (Chemaxon):	1.75

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