3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonyl)piperidin-3-yl]propanoic acid

• ChemBase编号: 817161
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: c1(C(=O)N2C[C@H]([C@H](CC2)N(C)C)CCC(=O)O)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C22H27N3O4/c1-24(2)19-12-13-25(14-16(19)8-11-20(26)27)22(29)17-9-10-18(23-21(17)28)15-6-4-3-5-7-15/h3-7,9-10,16,19H,8,11-14H2,1-2H3,(H,23,28)(H,26,27)/t16-,19+/m1/s1
• InChIKey: FDLRBHUSSOCZIH-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonyl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(2-oxo-6-phenyl-1,2-dihydropyridin-3-yl)carbonyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.0692782
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1262066
• LogD (pH = 7.4): -2.1150706
• Log P: -2.1142337
• 摩尔折射率: 112.1532 cm^3
• 极化性: 42.38767 Å^3
• 极化表面积: 89.95 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: 2
• Log P: 0.85
• LOG S: -2.82
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 6