3-[2-(3,4-difluorophenyl)ethyl]-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 534834
• 分子式: C20H25F2N3O
• 平均质量: 361.4288064
• 单一同位素质量: 361.19656888
• SMILES: c1(C(=O)N2CC(CCc3cc(c(cc3)F)F)CCC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H25F2N3O/c1-2-11-25-19(9-10-23-25)20(26)24-12-3-4-16(14-24)6-5-15-7-8-17(21)18(22)13-15/h7-10,13,16H,2-6,11-12,14H2,1H3
• InChIKey: OEGHKHFMRPSFMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 3-[2-(3,4-difluorophenyl)ethyl]-1-(2-propylpyrazole-3-carbonyl)piperidine
• 别名: 3-[2-(3,4-difluorophenyl)ethyl]-1-[(1-propyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0221
• LogD (pH = 7.4): 4.022114
• Log P: 4.022114
• 摩尔折射率: 109.3267 cm^3
• 极化性: 36.462955 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: 2
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.17
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6