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

• ChemBase编号: 743078
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: N1(C(=O)c2ccc(c3c(F)cccc3)cc2)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)c1ccc(cc1)c1ccccc1F
• InChI: InChI=1S/C23H27FN2O3/c1-25(2)21-13-14-26(15-18(21)11-12-22(27)28)23(29)17-9-7-16(8-10-17)19-5-3-4-6-20(19)24/h3-10,18,21H,11-15H2,1-2H3,(H,27,28)/t18-,21+/m1/s1
• InChIKey: SURYSDDXNYYWSS-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[4-(2-fluorophenyl)benzoyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[4-(2-fluorophenyl)benzoyl]piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(2'-fluorobiphenyl-4-yl)carbonyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.0217204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3938395
• LogD (pH = 7.4): 0.4044016
• Log P: 0.40481305
• 摩尔折射率: 111.0173 cm^3
• 极化性: 43.48038 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.42
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6