3-hydroxy-1-(3-phenylpropyl)-3-{[(piperidin-4-yl)amino]methyl}piperidin-2-one

• ChemBase编号: 753011
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C1(=O)C(CNC2CCNCC2)(O)CCCN1CCCc1ccccc1
• Canonical SMILES: O=C1N(CCCc2ccccc2)CCCC1(O)CNC1CCNCC1
• InChI: InChI=1S/C20H31N3O2/c24-19-20(25,16-22-18-9-12-21-13-10-18)11-5-15-23(19)14-4-8-17-6-2-1-3-7-17/h1-3,6-7,18,21-22,25H,4-5,8-16H2
• InChIKey: HIWDXUZNLIOVEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(3-phenylpropyl)-3-{[(piperidin-4-yl)amino]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(3-phenylpropyl)-3-[(piperidin-4-ylamino)methyl]piperidin-2-one
• 别名: 3-hydroxy-1-(3-phenylpropyl)-3-[(piperidin-4-ylamino)methyl]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.464348
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.3243
• LogD (pH = 7.4): -2.1680536
• Log P: 1.0305852
• 摩尔折射率: 100.0619 cm^3
• 极化性: 39.535507 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.4
• LOG S: -2.92
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 7