2-hydroxy-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)butanamide

• ChemBase编号: 489608
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(=O)(N(CCc1ccccc1)C1CCN(CC1)C)C(O)CC
• Canonical SMILES: CCC(C(=O)N(C1CCN(CC1)C)CCc1ccccc1)O
• InChI: InChI=1S/C18H28N2O2/c1-3-17(21)18(22)20(16-10-12-19(2)13-11-16)14-9-15-7-5-4-6-8-15/h4-8,16-17,21H,3,9-14H2,1-2H3
• InChIKey: GPHWHZYFAMAJFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)butanamide
• IUPAC传统名: 2-hydroxy-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)butanamide
• 别名: 2-hydroxy-N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)butanamide

理论计算性质

JChem

• Acid pKa: 13.18004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1142702
• LogD (pH = 7.4): 0.6427337
• Log P: 1.7310429
• 摩尔折射率: 89.7981 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: 2.12
• LOG S: -3.23
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6