(4-{[1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 719761
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: N1(C(=O)c2c(cc(cc2)OC)C)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1ccc(cc1C)OC
• InChI: InChI=1S/C21H25NO3/c1-15-11-19(25-2)7-8-20(15)21(24)22-10-9-18(13-22)12-16-3-5-17(14-23)6-4-16/h3-8,11,18,23H,9-10,12-14H2,1-2H3
• InChIKey: KXUWJHGUIYLGRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[1-(4-methoxy-2-methylbenzoyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: (4-{[1-(4-methoxy-2-methylbenzoyl)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): 3.2087812
• LogD (pH = 7.4): 3.2087815
• Log P: 3.2087815
• 摩尔折射率: 99.9587 cm^3
• 极化性: 37.968678 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: 2.71
• LOG S: -3.99
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5