3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-2-phenylacetyl)piperidin-3-yl]propanoic acid

• ChemBase编号: 473473
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(C(=O)C(=O)c2ccccc2)C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C18H24N2O4/c1-19(2)15-10-11-20(12-14(15)8-9-16(21)22)18(24)17(23)13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3,(H,21,22)/t14-,15+/m1/s1
• InChIKey: GTVKEEAUBNVFJW-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-2-phenylacetyl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-2-phenylacetyl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[oxo(phenyl)acetyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8795915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5325019
• LogD (pH = 7.4): -1.5293099
• Log P: -1.5262985
• 摩尔折射率: 90.6062 cm^3
• 极化性: 35.0111 Å^3
• 极化表面积: 77.92 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: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.04
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6