3-hydroxy-2-methyl-N-{[1-(2-phenylethyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 343612
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c1(C(=O)NCC2CN(CCc3ccccc3)CC2)c(c(O)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)O)NCC1CCN(C1)CCc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-16-19(8-5-9-20(16)24)21(25)22-14-18-11-13-23(15-18)12-10-17-6-3-2-4-7-17/h2-9,18,24H,10-15H2,1H3,(H,22,25)
• InChIKey: FLNGRPCDFCNNDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-2-methyl-N-{[1-(2-phenylethyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-hydroxy-2-methyl-N-{[1-(2-phenylethyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-hydroxy-2-methyl-N-{[1-(2-phenylethyl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.002658
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.022048604
• LogD (pH = 7.4): 1.4303808
• Log P: 2.683138
• 摩尔折射率: 101.9921 cm^3
• 极化性: 38.74345 Å^3
• 极化表面积: 52.57 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: 3.35
• LOG S: -3.95
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6