(4-{[1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 628193
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C21H23N3O2/c1-14-22-19-7-6-18(11-20(19)23-14)21(26)24-9-8-17(12-24)10-15-2-4-16(13-25)5-3-15/h2-7,11,17,25H,8-10,12-13H2,1H3,(H,22,23)
• InChIKey: AJENDPBBVFBPFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: [4-({1-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 12.203332
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9801971
• LogD (pH = 7.4): 2.2571962
• Log P: 2.2623544
• 摩尔折射率: 101.8055 cm^3
• 极化性: 39.77712 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.67
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4