1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 659839
• 分子式: C18H20F3N3O
• 平均质量: 351.3661096
• 单一同位素质量: 351.15584694
• SMILES: c1(cn(nc1)C)CN1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O/c1-23-10-13(9-22-23)11-24-7-3-5-15(12-24)17(25)14-4-2-6-16(8-14)18(19,20)21/h2,4,6,8-10,15H,3,5,7,11-12H2,1H3
• InChIKey: VGPPPFIWUIXJPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-[(1-methylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)benzoyl]piperidine
• 别名: {1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.358994
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1397444
• LogD (pH = 7.4): 2.805785
• Log P: 3.2036083
• 摩尔折射率: 101.5228 cm^3
• 极化性: 33.26789 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.83
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4