3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]propanoic acid

• ChemBase编号: 521443
• 分子式: C19H27F3N4O2
• 平均质量: 400.4384896
• 单一同位素质量: 400.20861078
• SMILES: N1(c2nc(C(F)(F)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)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C19H27F3N4O2/c1-24-9-11-25(12-10-24)15-7-8-26(13-14(15)5-6-18(27)28)17-4-2-3-16(23-17)19(20,21)22/h2-4,14-15H,5-13H2,1H3,(H,27,28)/t14-,15+/m1/s1
• InChIKey: IAUBOLYONVFYTO-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8364382
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.09334142
• LogD (pH = 7.4): -0.09665989
• Log P: -0.08809388
• 摩尔折射率: 101.0299 cm^3
• 极化性: 37.72882 Å^3
• 极化表面积: 59.91 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: 1.96
• LOG S: -5.86
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6