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

• ChemBase编号: 603857
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)CN2CCCCCC2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)CN1CCCCCC1
• InChI: InChI=1S/C20H30N2O2/c23-16-18-7-5-17(6-8-18)13-19-9-12-22(14-19)20(24)15-21-10-3-1-2-4-11-21/h5-8,19,23H,1-4,9-16H2
• InChIKey: QVVTXNZJDACQQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(azepan-1-yl)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethanone
• 别名: (4-{[1-(azepan-1-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): -0.6222727
• LogD (pH = 7.4): 1.1406504
• Log P: 2.1852903
• 摩尔折射率: 97.9558 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.03
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5