1-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 632791
• 分子式: C20H23F2N3O2
• 平均质量: 375.4123264
• 单一同位素质量: 375.17583343
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CC(C(=O)c2c(ccc(c2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)C(=O)CCc1c(C)n[nH]c1C)F
• InChI: InChI=1S/C20H23F2N3O2/c1-12-16(13(2)24-23-12)6-8-19(26)25-9-3-4-14(11-25)20(27)17-10-15(21)5-7-18(17)22/h5,7,10,14H,3-4,6,8-9,11H2,1-2H3,(H,23,24)
• InChIKey: OYLRXOSCSVNHPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• 别名: (2,5-difluorophenyl){1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 14.95576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.596322
• LogD (pH = 7.4): 2.5997055
• Log P: 2.5997488
• 摩尔折射率: 99.4886 cm^3
• 极化性: 36.768913 Å^3
• 极化表面积: 66.06 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: 1
• Log P: 1.66
• LOG S: -4.97
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5