4-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-N,N-dimethyl-4-oxobutanamide

• ChemBase编号: 685078
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CCC(=O)N(C)C)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(N(C)C)CCC(=O)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C19H28N2O3/c1-19(24)11-12-21(18(23)10-9-17(22)20(2)3)14-16(19)13-15-7-5-4-6-8-15/h4-8,16,24H,9-14H2,1-3H3/t16-,19+/m0/s1
• InChIKey: VYZKQEJFXFLLIP-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-N,N-dimethyl-4-oxobutanamide
• IUPAC传统名: 4-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-N,N-dimethyl-4-oxobutanamide
• 别名: 4-[(3S*,4R*)-3-benzyl-4-hydroxy-4-methyl-1-piperidinyl]-N,N-dimethyl-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.696482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5386684
• LogD (pH = 7.4): 0.5386685
• Log P: 0.5386685
• 摩尔折射率: 94.2431 cm^3
• 极化性: 36.576927 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.62
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5