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Chemical ID: 5562221

Chemical ID:

5562221

Name [?]:

(4-methyl-1-piperidyl)-[1-[(4-methylsulfanylphenyl)methyl]-4-piperidyl]-methanone

SMILES [?]:

CC1CCN(CC1)C(=O)C2CCN(CC2)Cc3ccc(cc3)SC

InChi [?]:

InChI=1/C20H30N2OS/c1-16-7-13-22(14-8-16)20(23)18-9-11-21(12-10-18)15-17-3-5-19(24-2)6-4-17/h3-6,16,18H,7-15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,24,18,22,19,21,3,7,11,15,12,14,4,6,16,2,17,10,20,8,13,5,9,23/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:24nCCCCNCCCOCCCNCCCCCCCCCSC/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;s8;s10;s11;s12;s13;s10s14;s13;s16;s17;d18;s19;d20;d17s21;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₃₀N₂OS
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.459
Area:	572.531
Solvation:	-2.85426
Coulombic:	-22.7553

Bond Count [?]

All:	26
Single:	22
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	346.531
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.74
LogP (Chemaxon):	3.32

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