ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6420594

Chemical ID:

6420594

Name [?]:

(1-methyl-3-piperidyl) 2-cyclopentyl-2-hydroxy-2-phenyl-acetate

SMILES [?]:

CN1CCCC(C1)OC(=O)C(c2ccccc2)(C3CCCC3)O

InChi [?]:

InChI=1/C19H27NO3/c1-20-13-7-12-17(14-20)23-18(21)19(22,16-10-5-6-11-16)15-8-3-2-4-9-15/h2-4,8-9,16-17,22H,5-7,10-14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,15,14,16,20,21,4,13,17,19,22,5,3,7,12,18,6,9,11,2,10,23,8/E:(3,4)(5,6)(8,9)(10,11)/rA:23cCNCCCCCOCOCCCCCCCCCCCCO/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s11;s18;s19;s20;s18s21;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₇NO₃
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	3

ZAP Information [?]

Total:	10.234
Area:	515.379
Solvation:	-2.65044
Coulombic:	-45.7119

Bond Count [?]

All:	25
Single:	21
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	317.423
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.14
LogP (Chemaxon):	3.02

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