(4-{[1-(2,6-dimethoxybenzoyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 671227
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: C(=O)(N1CC(Cc2ccc(cc2)CO)CC1)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1C(=O)N1CCC(C1)Cc1ccc(cc1)CO)OC
• InChI: InChI=1S/C21H25NO4/c1-25-18-4-3-5-19(26-2)20(18)21(24)22-11-10-17(13-22)12-15-6-8-16(14-23)9-7-15/h3-9,17,23H,10-14H2,1-2H3
• InChIKey: BZVORGKBYMUBBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[1-(2,6-dimethoxybenzoyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[1-(2,6-dimethoxybenzoyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: (4-{[1-(2,6-dimethoxybenzoyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5376887
• LogD (pH = 7.4): 2.537689
• Log P: 2.537689
• 摩尔折射率: 101.3807 cm^3
• 极化性: 38.726856 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.63
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6