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

• ChemBase编号: 697013
• 分子式: C21H30FN3O3
• 平均质量: 391.4796032
• 单一同位素质量: 391.22712006
• SMILES: N1(C(=O)Cc2ccc(F)cc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H30FN3O3/c1-23-10-12-24(13-11-23)19-8-9-25(15-17(19)4-7-21(27)28)20(26)14-16-2-5-18(22)6-3-16/h2-3,5-6,17,19H,4,7-15H2,1H3,(H,27,28)/t17-,19+/m1/s1
• InChIKey: PMZYSRSTRJUYGZ-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9628248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.421917
• LogD (pH = 7.4): -1.4240553
• Log P: -1.4150854
• 摩尔折射率: 105.9826 cm^3
• 极化性: 40.948635 Å^3
• 极化表面积: 64.09 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: 0.95
• LOG S: -2.87
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6