N-(3-hydroxy-3-phenylpropyl)-N-methyl-3-(2-oxopiperidin-1-yl)propanamide

• ChemBase编号: 335787
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CCCC1)CCC(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: O=C(N(CCC(c1ccccc1)O)C)CCN1CCCCC1=O
• InChI: InChI=1S/C18H26N2O3/c1-19(13-10-16(21)15-7-3-2-4-8-15)17(22)11-14-20-12-6-5-9-18(20)23/h2-4,7-8,16,21H,5-6,9-14H2,1H3
• InChIKey: GDMSNGQBWVMYKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-3-(2-oxopiperidin-1-yl)propanamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-3-(2-oxopiperidin-1-yl)propanamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-3-(2-oxopiperidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.442662
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.59813875
• LogD (pH = 7.4): 0.59813887
• Log P: 0.5981389
• 摩尔折射率: 89.5957 cm^3
• 极化性: 34.732998 Å^3
• 极化表面积: 60.85 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: 0.84
• LOG S: -2.24
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7