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

• ChemBase编号: 636348
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C1(C(=O)N(CCCc2ccccc2)CCC1)(CN1CCC(CC1)CCO)O
• Canonical SMILES: OCCC1CCN(CC1)CC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C22H34N2O3/c25-17-11-20-9-15-23(16-10-20)18-22(27)12-5-14-24(21(22)26)13-4-8-19-6-2-1-3-7-19/h1-3,6-7,20,25,27H,4-5,8-18H2
• InChIKey: HVCFUUFSIZTTAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450348
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.454311
• LogD (pH = 7.4): -0.12463663
• Log P: 1.9151503
• 摩尔折射率: 108.4205 cm^3
• 极化性: 42.30863 Å^3
• 极化表面积: 64.01 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: 2.26
• LOG S: -3.86
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 8