1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 632607
• 分子式: C22H26F3N3O2
• 平均质量: 421.4559496
• 单一同位素质量: 421.19771175
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H26F3N3O2/c1-14-19(15(2)27(3)26-14)9-10-20(29)28-11-5-7-17(13-28)21(30)16-6-4-8-18(12-16)22(23,24)25/h4,6,8,12,17H,5,7,9-11,13H2,1-3H3
• InChIKey: JLWDMQJTALKSNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: [3-(trifluoromethyl)phenyl]{1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.258911
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.313349
• LogD (pH = 7.4): 3.3158376
• Log P: 3.3158696
• 摩尔折射率: 120.2455 cm^3
• 极化性: 40.188507 Å^3
• 极化表面积: 55.2 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: 2.75
• LOG S: -5.99
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5