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Chemical ID: 5830331

COc1ccc(cc1)CNC(=O)C2CCN(CC2)Cc3ccc4c(c3)OCO4

Chemical ID:

5830331

Name [?]:

1-(benzo[1,3]dioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide

SMILES [?]:

COc1ccc(cc1)CNC(=O)C2CCN(CC2)Cc3ccc4c(c3)OCO4

InChi [?]:

InChI=1/C22H26N2O4/c1-26-19-5-2-16(3-6-19)13-23-22(25)18-8-10-24(11-9-18)14-17-4-7-20-21(12-17)28-15-27-20/h2-7,12,18H,8-11,13-15H2,1H3,(H,23,25)

InChi Info:

AuxInfo=1/1/N:1,5,7,21,4,8,22,14,18,15,17,25,9,19,27,6,20,13,3,23,24,11,10,16,12,2,28,26/E:(2,3)(5,6)(8,9)(10,11)/rA:28nCOCCCCCCCNCOCCCNCCCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;s14;s15;s16;s13s17;s16;s19;s20;d21;s22;d23;d20s24;s24;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₆N₂O₄
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	9.85695
Area:	622.353
Solvation:	-5.70189
Coulombic:	-49.6448

Bond Count [?]

All:	31
Single:	24
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	382.453
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.86
LogP (Chemaxon):	2.58

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

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

Chemical Mix	Source	External ID	Descriptor	Value