N-(1H-indol-4-ylmethyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide

• ChemBase编号: 746157
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C1(C(=O)NCc2c3c([nH]cc3)ccc2)(Oc2c(nccc2)C)CCNCC1
• Canonical SMILES: Cc1ncccc1OC1(CCNCC1)C(=O)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C21H24N4O2/c1-15-19(6-3-10-23-15)27-21(8-12-22-13-9-21)20(26)25-14-16-4-2-5-18-17(16)7-11-24-18/h2-7,10-11,22,24H,8-9,12-14H2,1H3,(H,25,26)
• InChIKey: CIPWAZBRCYHYJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-4-ylmethyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide
• IUPAC传统名: N-(1H-indol-4-ylmethyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide
• 别名: N-(1H-indol-4-ylmethyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.954557
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2155068
• LogD (pH = 7.4): -0.8642213
• Log P: 1.3191295
• 摩尔折射率: 103.6546 cm^3
• 极化性: 41.573627 Å^3
• 极化表面积: 79.04 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: 4
• 质子供体: 3
• Log P: 1.71
• LOG S: -3.32
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5