1-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-3-(4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}piperidin-1-yl)propan-2-ol

• ChemBase编号: 95236
• 分子式: C17H20F6N6O
• 平均质量: 438.3707192
• 单一同位素质量: 438.16027861
• SMILES: n1c(C(F)(F)F)ccn1CC(CN1CCC(Nc2nccc(n2)C(F)(F)F)CC1)O
• Canonical SMILES: OC(Cn1ccc(n1)C(F)(F)F)CN1CCC(CC1)Nc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C17H20F6N6O/c18-16(19,20)13-1-5-24-15(26-13)25-11-2-6-28(7-3-11)9-12(30)10-29-8-4-14(27-29)17(21,22)23/h1,4-5,8,11-12,30H,2-3,6-7,9-10H2,(H,24,25,26)
• InChIKey: ULXNXRAQDGHOKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-3-(4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[3-(trifluoromethyl)pyrazol-1-yl]-3-(4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}piperidin-1-yl)propan-2-ol
• 别名: 1-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-3-(4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}piperidino)propan-2-ol

登记号

• MDL号: MFCD01569570
• PubChem SID: 162081886
• PubChem CID: 2779438

理论计算性质

• Acid pKa: 14.217826
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4401018
• LogD (pH = 7.4): 1.3250384
• Log P: 2.3547494
• 摩尔折射率: 108.4715 cm^3
• 极化性: 34.798973 Å^3
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true