N-{[1-(1H-indol-5-ylmethyl)piperidin-3-yl]methyl}-2-(methylsulfanyl)acetamide

• ChemBase编号: 775643
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: N1(Cc2cc3c([nH]cc3)cc2)CC(CNC(=O)CSC)CCC1
• Canonical SMILES: CSCC(=O)NCC1CCCN(C1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C18H25N3OS/c1-23-13-18(22)20-10-15-3-2-8-21(12-15)11-14-4-5-17-16(9-14)6-7-19-17/h4-7,9,15,19H,2-3,8,10-13H2,1H3,(H,20,22)
• InChIKey: WNAHISZBJXFLKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-indol-5-ylmethyl)piperidin-3-yl]methyl}-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-{[1-(1H-indol-5-ylmethyl)piperidin-3-yl]methyl}-2-(methylsulfanyl)acetamide
• 别名: N-{[1-(1H-indol-5-ylmethyl)piperidin-3-yl]methyl}-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.743195
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.0430166
• LogD (pH = 7.4): 0.5492213
• Log P: 2.159161
• 摩尔折射率: 97.7122 cm^3
• 极化性: 39.041473 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: 1.78
• LOG S: -3.14
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 6