3-hydroxy-1-(2-phenylethyl)-3-({[2-(pyrrolidin-1-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 582162
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C1(=O)C(O)(CNCCN2CCCC2)CCCN1CCc1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCN1CCCC1)CCc1ccccc1
• InChI: InChI=1S/C20H31N3O2/c24-19-20(25,17-21-11-16-22-12-4-5-13-22)10-6-14-23(19)15-9-18-7-2-1-3-8-18/h1-3,7-8,21,25H,4-6,9-17H2
• InChIKey: HZVIKPXAYCXTHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-phenylethyl)-3-({[2-(pyrrolidin-1-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-phenylethyl)-3-({[2-(pyrrolidin-1-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(2-phenylethyl)-3-{[(2-pyrrolidin-1-ylethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.45408
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7555335
• LogD (pH = 7.4): -0.40157363
• Log P: 1.3667003
• 摩尔折射率: 100.8646 cm^3
• 极化性: 39.535336 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.1
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 8