5-methoxy-3-methyl-2-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}-1H-indole

• ChemBase编号: 429793
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H34N4O/c1-20-24-17-23(31-2)10-11-25(24)27-26(20)19-28-12-6-9-22(18-28)30-15-13-29(14-16-30)21-7-4-3-5-8-21/h3-5,7-8,10-11,17,22,27H,6,9,12-16,18-19H2,1-2H3
• InChIKey: QRGVVBSBURSORU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-methyl-2-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 5-methoxy-3-methyl-2-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}-1H-indole
• 别名: 5-methoxy-3-methyl-2-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]methyl}-1H-indole

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 4.37
• LOG S: -4.29
• 极化表面积: 34.74 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 17.04272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1136922
• LogD (pH = 7.4): 2.83607
• Log P: 4.511605
• 摩尔折射率: 128.848 cm^3
• 极化性: 50.631496 Å^3
• 极化表面积: 34.74 Å^2
• 可自由旋转的化学键: 5