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Chemical ID: 4886596

Chemical ID:

4886596

Name [?]:

[1-[(2,3-dimethoxyphenyl)methyl]-3-piperidyl]-(1-piperidyl)methanone

SMILES [?]:

COc1cccc(c1OC)CN2CCCC(C2)C(=O)N3CCCCC3

InChi [?]:

InChI=1/C20H30N2O3/c1-24-18-10-6-8-16(19(18)25-2)14-21-11-7-9-17(15-21)20(23)22-12-4-3-5-13-22/h6,8,10,17H,3-5,7,9,11-15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,10,23,22,24,5,14,6,15,4,13,21,25,11,17,7,16,3,8,18,12,20,19,2,9/E:(4,5)(12,13)/rA:25cCOCCCCCCOCCNCCCCCCONCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s12;s13;s14;s15;s12s16;s16;d18;s18;s20;s21;s22;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₃₀N₂O₃
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	2

ZAP Information [?]

Total:	8.52054
Area:	547.118
Solvation:	-5.15742
Coulombic:	-35.9998

Bond Count [?]

All:	27
Single:	23
Double:	4
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	346.464
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	2.05
LogP (Chemaxon):	1.97

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value