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Chemical ID: 4454558

COc1ccccc1OCc2ccc(cc2)C(=O)N3CCC(CC3)Cc4ccccc4

Chemical ID:

4454558

Name [?]:

(4-benzyl-1-piperidyl)-[4-[(2-methoxyphenoxy)methyl]phenyl]-methanone

SMILES [?]:

COc1ccccc1OCc2ccc(cc2)C(=O)N3CCC(CC3)Cc4ccccc4

InChi [?]:

InChI=1/C27H29NO3/c1-30-25-9-5-6-10-26(25)31-20-23-11-13-24(14-12-23)27(29)28-17-15-22(16-18-28)19-21-7-3-2-4-8-21/h2-14,22H,15-20H2,1H3

InChi Info:

AuxInfo=1/0/N:1,29,28,30,5,6,27,31,4,7,12,16,13,15,21,23,20,24,25,10,26,22,11,14,3,8,17,19,18,2,9/E:(3,4)(7,8)(11,12)(13,14)(15,16)(17,18)/rA:31nCOCCCCCCOCCCCCCCCONCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;s19;s20;s21;s22;s19s23;s22;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₉NO₃
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9432
Area:	668.229
Solvation:	-5.7625
Coulombic:	-35.5113

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	415.524
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	5.66
LogP (Chemaxon):	5.13

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