Chemical ID: 4391570

CSc1ccc(cc1)CN2CCC(CC2)N3CCN(CC3)Cc4ccccc4
Chemical ID:
4391570
Name [?]:
1-benzyl-4-[1-[(4-methylsulfanylphenyl)methyl]-4-piperidyl]-piperazine
SMILES [?]:
CSc1ccc(cc1)CN2CCC(CC2)N3CCN(CC3)Cc4ccccc4
InChi [?]:
InChI=1/C24H33N3S/c1-28-24-9-7-22(8-10-24)20-25-13-11-23(12-14-25)27-17-15-26(16-18-27)19-21-5-3-2-4-6-21/h2-10,23H,11-20H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,25,27,24,28,5,7,4,8,12,14,11,15,18,20,17,21,22,9,23,6,13,3,10,19,16,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:28nCSCCCCCCCNCCCCCNCCNCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s10s14;s13;s16;s17;s18;s19;s16s20;s19;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H33N3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:13.1399
Area:640.778
Solvation:-2.87955
Coulombic:-17.953
Bond Count [?]
All:31
Single:25
Double:6
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:395.605
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.26
LogP (Chemaxon):4.14

Name Annotations

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

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

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

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

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

Chemical MixSourceExternal IDDescriptorValue