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

• ChemBase编号: 605887
• 分子式: C20H24F3N3O
• 平均质量: 379.4192696
• 单一同位素质量: 379.18714706
• SMILES: n1(ncc(c1)CN1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1)C(C)C
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C20H24F3N3O/c1-14(2)26-12-15(10-24-26)11-25-8-4-6-17(13-25)19(27)16-5-3-7-18(9-16)20(21,22)23/h3,5,7,9-10,12,14,17H,4,6,8,11,13H2,1-2H3
• InChIKey: LJCKXFCAMFISHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.358994
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0217946
• LogD (pH = 7.4): 3.6435487
• Log P: 3.9769912
• 摩尔折射率: 110.6902 cm^3
• 极化性: 36.91668 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: 4.1
• LOG S: -4.73
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4