3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl]propan-1-ol

• ChemBase编号: 593862
• 分子式: C18H28F3N5O2
• 平均质量: 403.4424296
• 单一同位素质量: 403.21950982
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C18H28F3N5O2/c1-24-6-8-25(9-7-24)15-4-5-26(12-13(15)3-2-10-27)17(28)14-11-16(23-22-14)18(19,20)21/h11,13,15,27H,2-10,12H2,1H3,(H,22,23)/t13-,15+/m1/s1
• InChIKey: QKPJTIJRFZRPRA-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidin-3-yl]propan-1-ol
• 别名: 3-((3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperidin-3-yl)propan-1-ol

理论计算性质

Provided by Chembridge

• LOG S: -2.6
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: -1.0

JChem

• 摩尔折射率: 101.1447 cm^3
• 极化性: 37.31296 Å^3
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.149043
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.567154
• LogD (pH = 7.4): -0.97273326
• Log P: -0.40745807