N-({1-[3-(methylsulfanyl)propyl]piperidin-3-yl}methyl)-4-phenylbenzamide

• ChemBase ID: 699514
• Molecular Formular: C23H30N2OS
• Molecular Mass: 382.5621
• Monoisotopic Mass: 382.20788459
• SMILES: C(=O)(NCC1CN(CCCSC)CCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CSCCCN1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H30N2OS/c1-27-16-6-15-25-14-5-7-19(18-25)17-24-23(26)22-12-10-21(11-13-22)20-8-3-2-4-9-20/h2-4,8-13,19H,5-7,14-18H2,1H3,(H,24,26)
• InChIKey: IPAONOFVFGIZLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[3-(methylsulfanyl)propyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• IUPAC Traditional name: N-({1-[3-(methylsulfanyl)propyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• Synonyms: N-({1-[3-(methylthio)propyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915757
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.88147014
• LogD (pH = 7.4): 2.2577097
• Log P: 4.2319875
• Molar Refractivity: 117.1769 cm^3
• Polarizability: 46.45931 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.55
• LOG S: -5.87
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7