N-[(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 471832
• 分子式: C23H27N3OS
• 平均质量: 393.54498
• 单一同位素质量: 393.1874835
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(Cc2cc(SC)ccc2)CCC1
• Canonical SMILES: CSc1cccc(c1)CN1CCCC(C1)CNC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H27N3OS/c1-28-20-9-4-6-17(12-20)15-26-11-5-7-18(16-26)14-24-23(27)22-13-19-8-2-3-10-21(19)25-22/h2-4,6,8-10,12-13,18,25H,5,7,11,14-16H2,1H3,(H,24,27)
• InChIKey: UBQFENQNRGHOJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: N-[(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)methyl]-1H-indole-2-carboxamide
• 别名: N-({1-[3-(methylthio)benzyl]-3-piperidinyl}methyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.370747
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.062854
• LogD (pH = 7.4): 2.812012
• Log P: 3.9479792
• 摩尔折射率: 118.5389 cm^3
• 极化性: 46.588535 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 4.47
• LOG S: -5.6
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5