4-hydroxy-1-methyl-N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)piperidine-4-carboxamide

• ChemBase编号: 361110
• 分子式: C16H25F3N4O2
• 平均质量: 362.3905096
• 单一同位素质量: 362.19296072
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)C1(CCN(CC1)C)O)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)CNC(=O)C1(O)CCN(CC1)C
• InChI: InChI=1S/C16H25F3N4O2/c1-11(10-23-13(16(17,18)19)8-12(2)21-23)9-20-14(24)15(25)4-6-22(3)7-5-15/h8,11,25H,4-7,9-10H2,1-3H3,(H,20,24)
• InChIKey: IDGBGDVKGSZPEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-methyl-N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)piperidine-4-carboxamide
• IUPAC传统名: 4-hydroxy-1-methyl-N-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)piperidine-4-carboxamide
• 别名: 4-hydroxy-1-methyl-N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.678586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4398382
• LogD (pH = 7.4): -0.6718842
• Log P: 0.32917696
• 摩尔折射率: 99.2726 cm^3
• 极化性: 32.97583 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.42
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6