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

• ChemBase编号: 750535
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C23H27N3O2/c1-17-24-21-4-2-3-5-22(21)26(17)13-11-23(28)25-12-10-20(15-25)14-18-6-8-19(16-27)9-7-18/h2-9,20,27H,10-16H2,1H3
• InChIKey: KTZBTFOSVIXBEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.861998
• LogD (pH = 7.4): 2.5197947
• Log P: 2.5434434
• 摩尔折射率: 110.23 cm^3
• 极化性: 43.6856 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 3.09
• LOG S: -4.59
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6