N-{[1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 482738
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(N1CC(CNC(=O)c2[nH]c3c(c2)cccc3)CCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CCCC(C1)CNC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H29N5O2/c1-24-9-11-25(12-10-24)21(28)26-8-4-5-16(15-26)14-22-20(27)19-13-17-6-2-3-7-18(17)23-19/h2-3,6-7,13,16,23H,4-5,8-12,14-15H2,1H3,(H,22,27)
• InChIKey: MCRPZMSSZQMCPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: N-{[1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• 别名: N-({1-[(4-methylpiperazin-1-yl)carbonyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.370688
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6283973
• LogD (pH = 7.4): 0.66432595
• Log P: 0.7831094
• 摩尔折射率: 109.9588 cm^3
• 极化性: 42.881363 Å^3
• 极化表面积: 71.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.39
• LOG S: -4.04
• 极化表面积: 71.68 Å^2
• 可自由旋转的化学键: 3