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

• ChemBase编号: 710953
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: N1(C(=O)c2cc(c(cc2)OC)OC)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N1CCC(C1)Cc1cccc(c1)CO
• InChI: InChI=1S/C21H25NO4/c1-25-19-7-6-18(12-20(19)26-2)21(24)22-9-8-16(13-22)10-15-4-3-5-17(11-15)14-23/h3-7,11-12,16,23H,8-10,13-14H2,1-2H3
• InChIKey: QDEGYBDCKAUJJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.001338
• 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: 38.72363 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: 2.72
• LOG S: -4.11
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6