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

• ChemBase编号: 709405
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c12[nH]c(c(c2cccc1C(=O)NCCN1CC(CO)CCC1)C)C
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C19H27N3O2/c1-13-14(2)21-18-16(13)6-3-7-17(18)19(24)20-8-10-22-9-4-5-15(11-22)12-23/h3,6-7,15,21,23H,4-5,8-12H2,1-2H3,(H,20,24)
• InChIKey: JBMATJZBLUKZRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.749213
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.96856517
• LogD (pH = 7.4): 0.8052645
• Log P: 1.6981685
• 摩尔折射率: 97.7731 cm^3
• 极化性: 38.051117 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: 1.36
• LOG S: -2.76
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 5