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

• ChemBase编号: 633718
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N1(C(=O)Cc2cnccc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C19H22N2O2/c22-14-16-5-3-15(4-6-16)10-18-7-9-21(13-18)19(23)11-17-2-1-8-20-12-17/h1-6,8,12,18,22H,7,9-11,13-14H2
• InChIKey: PZCPNJNOVUAWEN-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-3-yl)ethan-1-one
• IUPAC传统名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(pyridin-3-yl)ethanone
• 别名: (4-{[1-(pyridin-3-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): 1.5344903
• LogD (pH = 7.4): 1.6143775
• Log P: 1.6155244
• 摩尔折射率: 90.3488 cm^3
• 极化性: 34.846287 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