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

• ChemBase编号: 419094
• 分子式: C19H22F3N3O
• 平均质量: 365.3926896
• 单一同位素质量: 365.171497
• SMILES: c1(c(nn(c1)C)C)CN1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C19H22F3N3O/c1-13-16(10-24(2)23-13)12-25-9-3-4-15(11-25)18(26)14-5-7-17(8-6-14)19(20,21)22/h5-8,10,15H,3-4,9,11-12H2,1-2H3
• InChIKey: KYAQBEUTFYBCIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.454967
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.062716
• LogD (pH = 7.4): 2.7924836
• Log P: 3.3349783
• 摩尔折射率: 106.1143 cm^3
• 极化性: 35.015854 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: 3.48
• LOG S: -4.16
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4