3-(1-methyl-1H-pyrazol-4-yl)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)propan-1-one

• ChemBase编号: 605379
• 分子式: C21H26F3N3O
• 平均质量: 393.4458496
• 单一同位素质量: 393.20279713
• SMILES: C(c1c(CCC2CN(C(=O)CCc3cn(nc3)C)CCC2)cccc1)(F)(F)F
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H26F3N3O/c1-26-14-17(13-25-26)9-11-20(28)27-12-4-5-16(15-27)8-10-18-6-2-3-7-19(18)21(22,23)24/h2-3,6-7,13-14,16H,4-5,8-12,15H2,1H3
• InChIKey: KSZWFJRKOLZSAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2398577
• LogD (pH = 7.4): 4.2399597
• Log P: 4.239961
• 摩尔折射率: 114.3699 cm^3
• 极化性: 38.323963 Å^3
• 极化表面积: 38.13 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: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -5.76
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6