N-[(3-chlorophenyl)methyl]-3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]propanamide

• ChemBase ID: 570877
• Molecular Formular: C20H29ClN2OS2
• Molecular Mass: 413.04006
• Monoisotopic Mass: 412.14098324
• SMILES: N1(C2CSCCSC2)CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)C1CSCCSC1
• InChI: InChI=1S/C20H29ClN2OS2/c21-18-3-1-2-17(12-18)13-22-20(24)5-4-16-6-8-23(9-7-16)19-14-25-10-11-26-15-19/h1-3,12,16,19H,4-11,13-15H2,(H,22,24)
• InChIKey: TVOAEJCKVNEXLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-3-[1-(1,4-dithiepan-6-yl)piperidin-4-yl]propanamide
• Synonyms: N-(3-chlorobenzyl)-3-[1-(1,4-dithiepan-6-yl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.065784
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18792357
• LogD (pH = 7.4): 1.3967339
• Log P: 3.5953112
• Molar Refractivity: 116.0418 cm^3
• Polarizability: 45.36957 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.82
• LOG S: -5.3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6