1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-[methyl(phenyl)amino]ethan-1-one

• ChemBase编号: 436847
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)CN(c2ccccc2)C)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)CN(c1ccccc1)C
• InChI: InChI=1S/C21H26N2O2/c1-22(20-5-3-2-4-6-20)15-21(25)23-12-11-19(14-23)13-17-7-9-18(16-24)10-8-17/h2-10,19,24H,11-16H2,1H3
• InChIKey: KYSJXQMUQKELMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-[methyl(phenyl)amino]ethan-1-one
• IUPAC传统名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-[methyl(phenyl)amino]ethanone
• 别名: (4-{[1-(N-methyl-N-phenylglycyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.010144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7814753
• LogD (pH = 7.4): 2.7814755
• Log P: 2.7814758
• 摩尔折射率: 101.7113 cm^3
• 极化性: 38.73617 Å^3
• 极化表面积: 43.78 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: 2
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.08
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6