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

• ChemBase编号: 689106
• 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)Nc1cc(F)ccc1
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C20H29FN4O3/c1-23-9-11-24(12-10-23)18-7-8-25(14-15(18)5-6-19(26)27)20(28)22-17-4-2-3-16(21)13-17/h2-4,13,15,18H,5-12,14H2,1H3,(H,22,28)(H,26,27)/t15-,18+/m1/s1
• InChIKey: ARSCMZHBPIIJBV-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8349423
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3467994
• LogD (pH = 7.4): -1.3521572
• Log P: -1.3417554
• 摩尔折射率: 106.3925 cm^3
• 极化性: 40.25627 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: 0.75
• LOG S: -2.7
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 5