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

• ChemBase编号: 713250
• 分子式: C19H27F3N4O2
• 平均质量: 400.4384896
• 单一同位素质量: 400.20861078
• SMILES: c1(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)c(C(F)(F)F)cccn1
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C19H27F3N4O2/c1-24-9-11-25(12-10-24)16-6-8-26(13-14(16)4-5-17(27)28)18-15(19(20,21)22)3-2-7-23-18/h2-3,7,14,16H,4-6,8-13H2,1H3,(H,27,28)/t14-,16+/m1/s1
• InChIKey: VVDYDECSBDPMSA-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.036487
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6830597
• LogD (pH = 7.4): -0.48321506
• Log P: -0.4804657
• 摩尔折射率: 101.4019 cm^3
• 极化性: 37.72634 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: 1.93
• LOG S: -5.84
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6