3-(1H-1,3-benzodiazol-2-yl)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 362201
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H25N3O2/c26-15-17-7-5-16(6-8-17)13-18-11-12-25(14-18)22(27)10-9-21-23-19-3-1-2-4-20(19)24-21/h1-8,18,26H,9-15H2,(H,23,24)
• InChIKey: QZKDHEQDJLFVDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-yl)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-yl)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)propan-1-one
• 别名: [4-({1-[3-(1H-benzimidazol-2-yl)propanoyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 11.823974
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1959393
• LogD (pH = 7.4): 2.4256327
• Log P: 2.429634
• 摩尔折射率: 105.4426 cm^3
• 极化性: 41.921688 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.07
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6