1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 355624
• 分子式: C22H28F3N3O
• 平均质量: 407.4724296
• 单一同位素质量: 407.21844719
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C22H28F3N3O/c1-14(2)28-16(4)20(15(3)26-28)13-27-10-6-8-18(12-27)21(29)17-7-5-9-19(11-17)22(23,24)25/h5,7,9,11,14,18H,6,8,10,12-13H2,1-4H3
• InChIKey: UENUVFGZWNCBSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[3-(trifluoromethyl)benzoyl]piperidine
• 别名: {1-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.35899
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9331628
• LogD (pH = 7.4): 3.6842601
• Log P: 4.307923
• 摩尔折射率: 120.4314 cm^3
• 极化性: 40.420826 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.54
• LOG S: -5.57
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4