4-(3,4-difluorobenzoyl)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 642135
• 分子式: C20H23F2N3O2
• 平均质量: 375.4123264
• 单一同位素质量: 375.17583343
• SMILES: c1(C(=O)N2CCC(C(=O)c3cc(c(cc3)F)F)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCC(CC1)C(=O)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C20H23F2N3O2/c1-3-8-25-12-16(13(2)23-25)20(27)24-9-6-14(7-10-24)19(26)15-4-5-17(21)18(22)11-15/h4-5,11-12,14H,3,6-10H2,1-2H3
• InChIKey: XSUFGALQMHIUQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.147762
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8224185
• LogD (pH = 7.4): 2.8225508
• Log P: 2.8225524
• 摩尔折射率: 110.3291 cm^3
• 极化性: 36.56393 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.88
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5