[3-(2-methoxyethyl)-1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl]methanol

• ChemBase编号: 646765
• 分子式: C15H22F3N3O3
• 平均质量: 349.3486896
• 单一同位素质量: 349.16132624
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C15H22F3N3O3/c1-20-11(8-12(19-20)15(16,17)18)13(23)21-6-3-4-14(9-21,10-22)5-7-24-2/h8,22H,3-7,9-10H2,1-2H3
• InChIKey: AKTMRALZTSDIJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-methoxyethyl)-1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-methoxyethyl)-1-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]piperidin-3-yl]methanol
• 别名: (3-(2-methoxyethyl)-1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.066475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8463832
• LogD (pH = 7.4): 0.8463834
• Log P: 0.84638345
• 摩尔折射率: 93.3797 cm^3
• 极化性: 30.22742 Å^3
• 极化表面积: 67.59 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: 1
• Log P: -0.53
• LOG S: -2.6
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6