(3-{[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 729237
• 分子式: C21H25NO2
• 平均质量: 323.4287
• 单一同位素质量: 323.18852905
• SMILES: C(=O)(N1CC(Cc2cc(CO)ccc2)CC1)c1c(ccc(c1)C)C
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C21H25NO2/c1-15-6-7-16(2)20(10-15)21(24)22-9-8-18(13-22)11-17-4-3-5-19(12-17)14-23/h3-7,10,12,18,23H,8-9,11,13-14H2,1-2H3
• InChIKey: KPZRUWPRODRHDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.879874
• LogD (pH = 7.4): 3.8798742
• Log P: 3.8798742
• 摩尔折射率: 98.5367 cm^3
• 极化性: 37.22562 Å^3
• 极化表面积: 40.54 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: 2.64
• LOG S: -3.81
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4