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

• ChemBase编号: 318745
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C1(C(=O)NCCc2c[nH]c3c2cccc3)(Oc2c(nccc2)C)CCNCC1
• Canonical SMILES: Cc1ncccc1OC1(CCNCC1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H26N4O2/c1-16-20(7-4-11-24-16)28-22(9-13-23-14-10-22)21(27)25-12-8-17-15-26-19-6-3-2-5-18(17)19/h2-7,11,15,23,26H,8-10,12-14H2,1H3,(H,25,27)
• InChIKey: MIRFDAPVCOEGNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.075106
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9268461
• LogD (pH = 7.4): -0.57556236
• Log P: 1.6077907
• 摩尔折射率: 108.4096 cm^3
• 极化性: 43.42007 Å^3
• 极化表面积: 79.04 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: 3
• Log P: 1.92
• LOG S: -3.6
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6