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

• ChemBase编号: 778390
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C1(C(=O)N(CCCc2ccccc2)CCC1)(CN(CC)C)O
• Canonical SMILES: CCN(CC1(O)CCCN(C1=O)CCCc1ccccc1)C
• InChI: InChI=1S/C18H28N2O2/c1-3-19(2)15-18(22)12-8-14-20(17(18)21)13-7-11-16-9-5-4-6-10-16/h4-6,9-10,22H,3,7-8,11-15H2,1-2H3
• InChIKey: SEIYUAUOHDHNRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.447683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1651549
• LogD (pH = 7.4): 0.31997234
• Log P: 2.126683
• 摩尔折射率: 89.9488 cm^3
• 极化性: 35.054764 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.32
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7