4-(4-methylpiperazin-1-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)pentanamide

• ChemBase编号: 695542
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)CCC(N1CCN(CC1)C)C)CCCC2
• Canonical SMILES: CN1CCN(CC1)C(CCC(=O)NCc1ccc2c(c1)c1CCCCc1[nH]2)C
• InChI: InChI=1S/C23H34N4O/c1-17(27-13-11-26(2)12-14-27)7-10-23(28)24-16-18-8-9-22-20(15-18)19-5-3-4-6-21(19)25-22/h8-9,15,17,25H,3-7,10-14,16H2,1-2H3,(H,24,28)
• InChIKey: OKSVAGJHHDOMJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylpiperazin-1-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)pentanamide
• IUPAC传统名: 4-(4-methylpiperazin-1-yl)-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)pentanamide
• 别名: 4-(4-methylpiperazin-1-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)pentanamide

理论计算性质

JChem

• Acid pKa: 16.048912
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.20390277
• LogD (pH = 7.4): 1.4560051
• Log P: 2.9138377
• 摩尔折射率: 115.9277 cm^3
• 极化性: 45.83846 Å^3
• 极化表面积: 51.37 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: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.04
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 6