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

• ChemBase编号: 369443
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N1(C(=O)Cc2ncccc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)Cc1ccccn1
• InChI: InChI=1S/C19H22N2O2/c22-14-16-6-4-15(5-7-16)11-17-8-10-21(13-17)19(23)12-18-3-1-2-9-20-18/h1-7,9,17,22H,8,10-14H2
• InChIKey: PRLNLGHRNYNUHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(pyridin-2-yl)ethan-1-one
• IUPAC传统名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(pyridin-2-yl)ethanone
• 别名: (4-{[1-(pyridin-2-ylacetyl)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): 1.9741393
• LogD (pH = 7.4): 2.0010202
• Log P: 2.0013747
• 摩尔折射率: 89.9768 cm^3
• 极化性: 34.846985 Å^3
• 极化表面积: 53.43 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: 1.23
• LOG S: -1.21
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5