1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-(piperidin-1-yl)propan-1-one

• ChemBase编号: 526112
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)CCN2CCCCC2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)CCN1CCCCC1
• InChI: InChI=1S/C20H30N2O2/c23-16-18-6-4-17(5-7-18)14-19-8-13-22(15-19)20(24)9-12-21-10-2-1-3-11-21/h4-7,19,23H,1-3,8-16H2
• InChIKey: SHVYWHJDSFHLNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-(piperidin-1-yl)propan-1-one
• IUPAC传统名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-3-(piperidin-1-yl)propan-1-one
• 别名: (4-{[1-(3-piperidin-1-ylpropanoyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.01026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3537703
• LogD (pH = 7.4): 0.06272479
• Log P: 1.9777343
• 摩尔折射率: 98.0542 cm^3
• 极化性: 38.00303 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: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.69
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6