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

• ChemBase编号: 674861
• 分子式: C21H30FN3O3
• 平均质量: 391.4796032
• 单一同位素质量: 391.22712006
• SMILES: N1(C(=O)Cc2cc(F)ccc2)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)Cc1cccc(c1)F
• InChI: InChI=1S/C21H30FN3O3/c1-23-9-11-24(12-10-23)19-7-8-25(15-17(19)5-6-21(27)28)20(26)14-16-3-2-4-18(22)13-16/h2-4,13,17,19H,5-12,14-15H2,1H3,(H,27,28)/t17-,19+/m1/s1
• InChIKey: QGZGXRWGMWNAEZ-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9293096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4214395
• LogD (pH = 7.4): -1.4243242
• Log P: -1.4151212
• 摩尔折射率: 105.9826 cm^3
• 极化性: 40.948624 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