(4-{[1-(5-chloro-2-methoxybenzoyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 348386
• 分子式: C20H22ClNO3
• 平均质量: 359.84658
• 单一同位素质量: 359.12882125
• SMILES: C(=O)(c1c(ccc(c1)Cl)OC)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCC(C1)Cc1ccc(cc1)CO)Cl
• InChI: InChI=1S/C20H22ClNO3/c1-25-19-7-6-17(21)11-18(19)20(24)22-9-8-16(12-22)10-14-2-4-15(13-23)5-3-14/h2-7,11,16,23H,8-10,12-13H2,1H3
• InChIKey: ZPYCJJMCYXKHAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[1-(5-chloro-2-methoxybenzoyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[1-(5-chloro-2-methoxybenzoyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: (4-{[1-(5-chloro-2-methoxybenzoyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2994049
• LogD (pH = 7.4): 3.2994049
• Log P: 3.2994049
• 摩尔折射率: 99.7223 cm^3
• 极化性: 38.07277 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.29
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5