1-(5-methyl-1H-pyrazole-3-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 331810
• 分子式: C18H18F3N3O2
• 平均质量: 365.3496296
• 单一同位素质量: 365.13511149
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C18H18F3N3O2/c1-11-8-15(23-22-11)17(26)24-7-3-5-13(10-24)16(25)12-4-2-6-14(9-12)18(19,20)21/h2,4,6,8-9,13H,3,5,7,10H2,1H3,(H,22,23)
• InChIKey: DQVACQHDWMQWBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1H-pyrazole-3-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-(5-methyl-1H-pyrazole-3-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• 别名: {1-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 10.902251
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0219326
• LogD (pH = 7.4): 3.0218062
• Log P: 3.0219395
• 摩尔折射率: 91.4136 cm^3
• 极化性: 32.872726 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -5.35
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3