(4-{[1-(1-methyl-1H-indole-4-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 400572
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: C(=O)(N1CC(Cc2ccc(cc2)CO)CC1)c1c2ccn(c2ccc1)C
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C22H24N2O2/c1-23-11-10-19-20(3-2-4-21(19)23)22(26)24-12-9-18(14-24)13-16-5-7-17(15-25)8-6-16/h2-8,10-11,18,25H,9,12-15H2,1H3
• InChIKey: HTXURIHEUMMYLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1754694
• LogD (pH = 7.4): 3.1754694
• Log P: 3.1754694
• 摩尔折射率: 104.4375 cm^3
• 极化性: 40.68496 Å^3
• 极化表面积: 45.47 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: 2
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.48
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 4