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

• ChemBase编号: 426096
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1(C(=O)CCc2c(F)cccc2)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)CCc1ccccc1F
• InChI: InChI=1S/C19H27FN2O3/c1-21(2)17-11-12-22(13-15(17)8-10-19(24)25)18(23)9-7-14-5-3-4-6-16(14)20/h3-6,15,17H,7-13H2,1-2H3,(H,24,25)/t15-,17+/m1/s1
• InChIKey: MBECTMHMMUXACZ-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.311074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8391204
• LogD (pH = 7.4): -0.81796217
• Log P: -0.8177663
• 摩尔折射率: 94.5335 cm^3
• 极化性: 36.470016 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.57
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7