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

• ChemBase编号: 452248
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C1(C(=O)N(CCCc2ccccc2)CCC1)(CN1CCC(CC1)CO)O
• Canonical SMILES: OCC1CCN(CC1)CC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C21H32N2O3/c24-16-19-9-14-22(15-10-19)17-21(26)11-5-13-23(20(21)25)12-4-8-18-6-2-1-3-7-18/h1-3,6-7,19,24,26H,4-5,8-17H2
• InChIKey: WZRIXHASXQFUDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.44643
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7333984
• LogD (pH = 7.4): -0.23364814
• Log P: 1.5485353
• 摩尔折射率: 103.7425 cm^3
• 极化性: 40.466835 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 2.07
• LOG S: -3.6
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7