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

• ChemBase编号: 575651
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C22H25N3O2/c1-23-20-9-5-4-6-17(20)14-21(23)22(27)25-12-10-24(11-13-25)15-18-7-2-3-8-19(18)16-26/h2-9,14,26H,10-13,15-16H2,1H3
• InChIKey: JFLAYGYIHRPQNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.20443
• LogD (pH = 7.4): 2.2566693
• Log P: 2.3179204
• 摩尔折射率: 108.2691 cm^3
• 极化性: 42.207775 Å^3
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.08
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 4