3,5,7-trimethyl-N-[3-(4-methylpiperazin-1-yl)butyl]-1H-indole-2-carboxamide

• ChemBase编号: 591885
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCCC(N1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)C(CCNC(=O)c1[nH]c2c(c1C)cc(cc2C)C)C
• InChI: InChI=1S/C21H32N4O/c1-14-12-15(2)19-18(13-14)17(4)20(23-19)21(26)22-7-6-16(3)25-10-8-24(5)9-11-25/h12-13,16,23H,6-11H2,1-5H3,(H,22,26)
• InChIKey: ZWKURDLHDBYCGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-N-[3-(4-methylpiperazin-1-yl)butyl]-1H-indole-2-carboxamide
• IUPAC传统名: 3,5,7-trimethyl-N-[3-(4-methylpiperazin-1-yl)butyl]-1H-indole-2-carboxamide
• 别名: 3,5,7-trimethyl-N-[3-(4-methyl-1-piperazinyl)butyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.095788
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.05320595
• LogD (pH = 7.4): 1.6633463
• Log P: 2.9488883
• 摩尔折射率: 109.4741 cm^3
• 极化性: 42.59611 Å^3
• 极化表面积: 51.37 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: 3
• 质子供体: 2
• Log P: 3.23
• LOG S: -4.56
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 5