1-{4-[5-(3-methoxyphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl}-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 405247
• 分子式: C24H26F3N5O2
• 平均质量: 473.4907496
• 单一同位素质量: 473.20385976
• SMILES: n1c(C(F)(F)F)ncc(c1C1CCN(C(=O)CCn2nc(cc2)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cnc(nc1C1CCN(CC1)C(=O)CCn1ccc(n1)C)C(F)(F)F
• InChI: InChI=1S/C24H26F3N5O2/c1-16-6-12-32(30-16)13-9-21(33)31-10-7-17(8-11-31)22-20(15-28-23(29-22)24(25,26)27)18-4-3-5-19(14-18)34-2/h3-6,12,14-15,17H,7-11,13H2,1-2H3
• InChIKey: SGGJDDKNUDKSEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(3-methoxyphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl}-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[5-(3-methoxyphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-1-yl}-3-(3-methylpyrazol-1-yl)propan-1-one
• 别名: 5-(3-methoxyphenyl)-4-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}-2-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4356759
• LogD (pH = 7.4): 3.4367373
• Log P: 3.436751
• 摩尔折射率: 132.2385 cm^3
• 极化性: 46.3931 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.56
• LOG S: -6.1
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5