4-(3,4-difluorobenzoyl)-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 844157
• 分子式: C20H23F2N3O2
• 平均质量: 375.4123264
• 单一同位素质量: 375.17583343
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC(C(=O)c2cc(c(cc2)F)F)CC1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N1CCC(CC1)C(=O)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C20H23F2N3O2/c1-12(2)17-11-18(24(3)23-17)20(27)25-8-6-13(7-9-25)19(26)14-4-5-15(21)16(22)10-14/h4-5,10-13H,6-9H2,1-3H3
• InChIKey: FKORZXGOSRWTLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-difluorobenzoyl)-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 4-(3,4-difluorobenzoyl)-1-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperidine
• 别名: (3,4-difluorophenyl){1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.146614
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1066713
• LogD (pH = 7.4): 3.1067443
• Log P: 3.1067452
• 摩尔折射率: 110.1354 cm^3
• 极化性: 36.56482 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.19
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4