(2-{[4-(5-methoxy-3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methyl}phenyl)methanol

• ChemBase编号: 837285
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCN(CC1)Cc1ccccc1CO
• InChI: InChI=1S/C23H27N3O3/c1-16-20-13-19(29-2)7-8-21(20)24-22(16)23(28)26-11-9-25(10-12-26)14-17-5-3-4-6-18(17)15-27/h3-8,13,24,27H,9-12,14-15H2,1-2H3
• InChIKey: XSGRHTDKBRDCHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[4-(5-methoxy-3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (2-{[4-(5-methoxy-3-methyl-1H-indole-2-carbonyl)piperazin-1-yl]methyl}phenyl)methanol
• 别名: [2-({4-[(5-methoxy-3-methyl-1H-indol-2-yl)carbonyl]piperazin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 13.760817
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2927722
• LogD (pH = 7.4): 2.382208
• Log P: 2.4499943
• 摩尔折射率: 114.8768 cm^3
• 极化性: 44.710907 Å^3
• 极化表面积: 68.8 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: 2.89
• LOG S: -4.53
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 5