N-methyl-N-[1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-2-phenylethyl]pyridine-2-carboxamide

• ChemBase ID: 587100
• Molecular Formular: C28H33N3OS
• Molecular Mass: 459.64612
• Monoisotopic Mass: 459.23443369
• SMILES: C(=O)(N(C(C1CCN(Cc2ccc(SC)cc2)CC1)Cc1ccccc1)C)c1ncccc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1
• InChI: InChI=1S/C28H33N3OS/c1-30(28(32)26-10-6-7-17-29-26)27(20-22-8-4-3-5-9-22)24-15-18-31(19-16-24)21-23-11-13-25(33-2)14-12-23/h3-14,17,24,27H,15-16,18-21H2,1-2H3
• InChIKey: KTMRWMBDFYXTCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-2-phenylethyl]pyridine-2-carboxamide
• IUPAC Traditional name: N-methyl-N-[1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-2-phenylethyl]pyridine-2-carboxamide
• Synonyms: N-methyl-N-(1-{1-[4-(methylthio)benzyl]-4-piperidinyl}-2-phenylethyl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5635998
• LogD (pH = 7.4): 4.3289704
• Log P: 5.3524146
• Molar Refractivity: 139.0793 cm^3
• Polarizability: 53.74904 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.4
• LOG S: -5.18
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7