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

• ChemBase编号: 587100
• 分子式: C28H33N3OS
• 平均质量: 459.64612
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-2-phenylethyl]pyridine-2-carboxamide
• IUPAC传统名: N-methyl-N-[1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-2-phenylethyl]pyridine-2-carboxamide
• 别名: N-methyl-N-(1-{1-[4-(methylthio)benzyl]-4-piperidinyl}-2-phenylethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5635998
• LogD (pH = 7.4): 4.3289704
• Log P: 5.3524146
• 摩尔折射率: 139.0793 cm^3
• 极化性: 53.74904 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.4
• LOG S: -5.18
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7