1-[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 321945
• 分子式: C18H20F3N3O
• 平均质量: 351.3661096
• 单一同位素质量: 351.15584694
• SMILES: C(c1cc(CC(=O)N2CCC(c3n[nH]cc3C)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]cc1C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O/c1-12-11-22-23-17(12)14-5-7-24(8-6-14)16(25)10-13-3-2-4-15(9-13)18(19,20)21/h2-4,9,11,14H,5-8,10H2,1H3,(H,22,23)
• InChIKey: LUPBVBMIWJWOEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
• 别名: 4-(4-methyl-1H-pyrazol-3-yl)-1-{[3-(trifluoromethyl)phenyl]acetyl}piperidine

理论计算性质

JChem

• Acid pKa: 15.700509
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3478465
• LogD (pH = 7.4): 3.3479288
• Log P: 3.3479297
• 摩尔折射率: 90.0712 cm^3
• 极化性: 32.925728 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.42
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4