3-(2,5-difluorobenzoyl)-1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase编号: 354967
• 分子式: C21H27F2N3O
• 平均质量: 375.4553864
• 单一同位素质量: 375.21221894
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(C(=O)c2c(ccc(c2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)Cc1c(C)nn(c1C)C(C)C)F
• InChI: InChI=1S/C21H27F2N3O/c1-13(2)26-15(4)19(14(3)24-26)12-25-9-5-6-16(11-25)21(27)18-10-17(22)7-8-20(18)23/h7-8,10,13,16H,5-6,9,11-12H2,1-4H3
• InChIKey: SRYNSJORLZGBKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.429754
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8623103
• LogD (pH = 7.4): 3.4357667
• Log P: 3.7154782
• 摩尔折射率: 114.8905 cm^3
• 极化性: 38.775646 Å^3
• 极化表面积: 38.13 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: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.66
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4