N-{[1-(2-methoxypyridine-3-carbonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 499402
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: C(=O)(N1CC(CNC(=O)c2[nH]c3c(c2)cccc3)CCC1)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)N1CCCC(C1)CNC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H24N4O3/c1-29-21-17(8-4-10-23-21)22(28)26-11-5-6-15(14-26)13-24-20(27)19-12-16-7-2-3-9-18(16)25-19/h2-4,7-10,12,15,25H,5-6,11,13-14H2,1H3,(H,24,27)
• InChIKey: NKUXEIWGUFFMJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxypyridine-3-carbonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: N-{[1-(2-methoxypyridine-3-carbonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• 别名: N-({1-[(2-methoxypyridin-3-yl)carbonyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.3706875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8954074
• LogD (pH = 7.4): 1.8954667
• Log P: 1.8954715
• 摩尔折射率: 110.7289 cm^3
• 极化性: 42.74258 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 2.54
• LOG S: -4.23
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5