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

• ChemBase编号: 341783
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C(=O)(c1c(cc(cc1)C)O)N1C[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)c1ccc(cc1O)C
• InChI: InChI=1S/C18H26N2O4/c1-12-4-6-14(16(21)10-12)18(24)20-9-8-15(19(2)3)13(11-20)5-7-17(22)23/h4,6,10,13,15,21H,5,7-9,11H2,1-3H3,(H,22,23)/t13-,15+/m1/s1
• InChIKey: FCJOZQDCNPVWFD-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-(2-hydroxy-4-methylbenzoyl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(2-hydroxy-4-methylbenzoyl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-4-(dimethylamino)-1-(2-hydroxy-4-methylbenzoyl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8476415
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5328259
• LogD (pH = 7.4): -0.57892776
• Log P: -0.52900416
• 摩尔折射率: 92.6868 cm^3
• 极化性: 35.278194 Å^3
• 极化表面积: 81.08 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: 5
• 质子供体: 2
• Log P: 1.03
• LOG S: -1.94
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5