N-{[1-(1,4-dithiepan-6-yl)piperidin-3-yl]methyl}-4-phenylbenzamide

• ChemBase ID: 447260
• Molecular Formular: C24H30N2OS2
• Molecular Mass: 426.6378
• Monoisotopic Mass: 426.17995559
• SMILES: N1(C2CSCCSC2)CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C24H30N2OS2/c27-24(22-10-8-21(9-11-22)20-6-2-1-3-7-20)25-15-19-5-4-12-26(16-19)23-17-28-13-14-29-18-23/h1-3,6-11,19,23H,4-5,12-18H2,(H,25,27)
• InChIKey: SGOATGLRVGFRGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1,4-dithiepan-6-yl)piperidin-3-yl]methyl}-4-phenylbenzamide
• IUPAC Traditional name: N-{[1-(1,4-dithiepan-6-yl)piperidin-3-yl]methyl}-4-phenylbenzamide
• Synonyms: N-{[1-(1,4-dithiepan-6-yl)-3-piperidinyl]methyl}-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915757
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.88506615
• LogD (pH = 7.4): 2.3695636
• Log P: 4.1773605
• Molar Refractivity: 127.699 cm^3
• Polarizability: 50.614304 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.38
• LOG S: -6.33
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5