1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 348043
• 分子式: C20H24F3N3O
• 平均质量: 379.4192696
• 单一同位素质量: 379.18714706
• SMILES: c1(c(n(nc1)CC)C)CN1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O/c1-3-26-14(2)17(11-24-26)13-25-9-5-7-16(12-25)19(27)15-6-4-8-18(10-15)20(21,22)23/h4,6,8,10-11,16H,3,5,7,9,12-13H2,1-2H3
• InChIKey: ULFNIIKSIORRQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)benzoyl]piperidine
• 别名: {1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

Provided by Chembridge

• LOG S: -4.69
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 4.01

JChem

• 摩尔折射率: 111.4211 cm^3
• 极化性: 36.842335 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.358992
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.532129
• LogD (pH = 7.4): 3.2506006
• Log P: 3.7599776