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

• ChemBase编号: 705047
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN(C(C)C)C)O
• Canonical SMILES: CC(N(CC1(O)CCCN(C1=O)CCc1ccccc1)C)C
• InChI: InChI=1S/C18H28N2O2/c1-15(2)19(3)14-18(22)11-7-12-20(17(18)21)13-10-16-8-5-4-6-9-16/h4-6,8-9,15,22H,7,10-14H2,1-3H3
• InChIKey: LJGUMYMDYBIMQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.281149
• LogD (pH = 7.4): 0.019695552
• Log P: 2.0986893
• 摩尔折射率: 89.7666 cm^3
• 极化性: 35.054592 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -2.04
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5