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Chemical ID: 6130728

Chemical ID:

6130728

Name [?]:

ethyl 1-[2-hydroxy-3-(1-phenylpropoxy)propyl]piperidine-4-carboxylate

SMILES [?]:

CCC(c1ccccc1)OCC(CN2CCC(CC2)C(=O)OCC)O

InChi [?]:

InChI=1/C20H31NO4/c1-3-19(16-8-6-5-7-9-16)25-15-18(22)14-21-12-10-17(11-13-21)20(23)24-4-2/h5-9,17-19,22H,3-4,10-15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,24,2,23,7,6,8,5,9,16,18,15,19,13,11,4,17,12,3,20,14,25,21,22,10/E:(6,7)(8,9)(10,11)(12,13)/rA:25cCCCCCCCCCOCCCNCCCCCCOOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s3;s10;s11;s12;s13;s14;s15;s16;s17;s14s18;s17;d20;s20;s22;s23;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₃₁NO₄
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	2

ZAP Information [?]

Total:	9.27892
Area:	608.448
Solvation:	-5.93227
Coulombic:	-48.608

Bond Count [?]

All:	26
Single:	22
Double:	4
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	349.464
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.45
LogP (Chemaxon):	2.7

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value