5-methoxy-1-methyl-N-[1-(pyrazin-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide

• ChemBase编号: 864255
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC1CCN(c2nccnc2)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NC1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C20H23N5O2/c1-24-17-4-3-16(27-2)11-14(17)12-18(24)20(26)23-15-5-9-25(10-6-15)19-13-21-7-8-22-19/h3-4,7-8,11-13,15H,5-6,9-10H2,1-2H3,(H,23,26)
• InChIKey: KETUXDLWSFLVKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-[1-(pyrazin-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-[1-(pyrazin-2-yl)piperidin-4-yl]indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-[1-(2-pyrazinyl)-4-piperidinyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.074974
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2092557
• LogD (pH = 7.4): 1.2093676
• Log P: 1.2093691
• 摩尔折射率: 104.3063 cm^3
• 极化性: 40.065975 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.95
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4