3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-1-(2-phenylpyrrolidin-1-yl)propan-1-one

• ChemBase编号: 482541
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N1C(c2ccccc2)CCC1
• Canonical SMILES: OCc1nc2c(n1CCC(=O)N1CCCC1c1ccccc1)cccc2
• InChI: InChI=1S/C21H23N3O2/c25-15-20-22-17-9-4-5-10-19(17)23(20)14-12-21(26)24-13-6-11-18(24)16-7-2-1-3-8-16/h1-5,7-10,18,25H,6,11-15H2
• InChIKey: JQNLXBAMPGVGPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-1-(2-phenylpyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-1-(2-phenylpyrrolidin-1-yl)propan-1-one
• 别名: {1-[3-oxo-3-(2-phenylpyrrolidin-1-yl)propyl]-1H-benzimidazol-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.973814
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2844434
• LogD (pH = 7.4): 2.3337703
• Log P: 2.33444
• 摩尔折射率: 100.2315 cm^3
• 极化性: 40.078247 Å^3
• 极化表面积: 58.36 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: 3.02
• LOG S: -4.33
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5