N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3,4,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 485942
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C20H29N3O2/c1-13-7-8-14(2)18-17(13)15(3)19(22-18)20(25)21-9-11-23-10-5-4-6-16(23)12-24/h7-8,16,22,24H,4-6,9-12H2,1-3H3,(H,21,25)
• InChIKey: ZDKPIAMYOOKOFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3,4,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3,4,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3,4,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.183731
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.28258124
• LogD (pH = 7.4): 2.0547361
• Log P: 2.8452652
• 摩尔折射率: 102.2443 cm^3
• 极化性: 39.821712 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.75
• LOG S: -4.91
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 5