N-[(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 785323
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: C(=O)(c1cnccc1)NCC1CN(Cc2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCCC(C1)CNC(=O)c1cccnc1
• InChI: InChI=1S/C20H25N3OS/c1-25-19-8-6-16(7-9-19)14-23-11-3-4-17(15-23)12-22-20(24)18-5-2-10-21-13-18/h2,5-10,13,17H,3-4,11-12,14-15H2,1H3,(H,22,24)
• InChIKey: VRAQSURCANPWIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-[(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• 别名: N-({1-[4-(methylthio)benzyl]-3-piperidinyl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.843136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.05695256
• LogD (pH = 7.4): 1.7156233
• Log P: 2.7115436
• 摩尔折射率: 105.418 cm^3
• 极化性: 40.434444 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.91
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5