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

• ChemBase编号: 395676
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C1(=O)C(O)(CNCC2CCNCC2)CCCN1CCCc1ccccc1
• Canonical SMILES: O=C1N(CCCc2ccccc2)CCCC1(O)CNCC1CCNCC1
• InChI: InChI=1S/C21H33N3O2/c25-20-21(26,17-23-16-19-9-12-22-13-10-19)11-5-15-24(20)14-4-8-18-6-2-1-3-7-18/h1-3,6-7,19,22-23,26H,4-5,8-17H2
• InChIKey: IIPXGTJORXDALD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.469188
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.9374247
• LogD (pH = 7.4): -3.54313
• Log P: 1.4911859
• 摩尔折射率: 104.8799 cm^3
• 极化性: 41.378864 Å^3
• 极化表面积: 64.6 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: 3
• Log P: 1.67
• LOG S: -3.25
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 8