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

• ChemBase编号: 676599
• 分子式: C20H29FN4O3
• 平均质量: 392.4676632
• 单一同位素质量: 392.22236903
• SMILES: C(=O)(N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O)Nc1c(F)cccc1
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)Nc1ccccc1F
• InChI: InChI=1S/C20H29FN4O3/c1-23-10-12-24(13-11-23)18-8-9-25(14-15(18)6-7-19(26)27)20(28)22-17-5-3-2-4-16(17)21/h2-5,15,18H,6-14H2,1H3,(H,22,28)(H,26,27)/t15-,18+/m1/s1
• InChIKey: RXJNMVYESGWDFX-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.76841
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3461316
• LogD (pH = 7.4): -1.3525982
• Log P: -1.3418278
• 摩尔折射率: 106.3925 cm^3
• 极化性: 40.256905 Å^3
• 极化表面积: 76.12 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: 0.33
• LOG S: -3.65
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 5