3-(2,5-difluorobenzoyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine

• ChemBase编号: 645868
• 分子式: C20H25F2N3O
• 平均质量: 361.4288064
• 单一同位素质量: 361.19656888
• SMILES: c1(C(=O)C2CN(Cc3n[nH]c(c3)CC(C)C)CCC2)c(ccc(c1)F)F
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCCC(C1)C(=O)c1cc(F)ccc1F)C
• InChI: InChI=1S/C20H25F2N3O/c1-13(2)8-16-10-17(24-23-16)12-25-7-3-4-14(11-25)20(26)18-9-15(21)5-6-19(18)22/h5-6,9-10,13-14H,3-4,7-8,11-12H2,1-2H3,(H,23,24)
• InChIKey: GBKOCULNHUJXJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-difluorobenzoyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine
• IUPAC传统名: 3-(2,5-difluorobenzoyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine
• 别名: (2,5-difluorophenyl){1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 14.3195095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2615776
• LogD (pH = 7.4): 3.997276
• Log P: 4.022631
• 摩尔折射率: 99.067 cm^3
• 极化性: 37.098057 Å^3
• 极化表面积: 48.99 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: 3
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.56
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5