3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]propanoic acid

• ChemBase编号: 391487
• 分子式: C19H27F3N4O2
• 平均质量: 400.4384896
• 单一同位素质量: 400.20861078
• SMILES: N1(c2ncc(C(F)(F)F)cc2)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)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C19H27F3N4O2/c1-24-8-10-25(11-9-24)16-6-7-26(13-14(16)2-5-18(27)28)17-4-3-15(12-23-17)19(20,21)22/h3-4,12,14,16H,2,5-11,13H2,1H3,(H,27,28)/t14-,16+/m1/s1
• InChIKey: MYVXMJZYPQGBAL-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8156638
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.60907966
• LogD (pH = 7.4): -0.48318237
• Log P: -0.47935906
• 摩尔折射率: 101.4019 cm^3
• 极化性: 37.725597 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: 1.89
• LOG S: -5.8
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6