N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 374178
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cc2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C19H27N3O3/c1-21-17-7-6-16(25-2)11-14(17)12-18(21)19(24)20-8-10-22-9-4-3-5-15(22)13-23/h6-7,11-12,15,23H,3-5,8-10,13H2,1-2H3,(H,20,24)
• InChIKey: BGRXPNLAXDDXJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.05659
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1428682
• LogD (pH = 7.4): 0.62594587
• Log P: 1.3710058
• 摩尔折射率: 98.4806 cm^3
• 极化性: 38.795948 Å^3
• 极化表面积: 66.73 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: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.82
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 6