3-(2,5-difluorobenzoyl)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 423729
• 分子式: C19H23F2N3O
• 平均质量: 347.4022264
• 单一同位素质量: 347.18091881
• SMILES: c1(c(nn(c1)CC)C)CN1CC(C(=O)c2c(ccc(c2)F)F)CCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCC(C1)C(=O)c1cc(F)ccc1F)C
• InChI: InChI=1S/C19H23F2N3O/c1-3-24-12-15(13(2)22-24)11-23-8-4-5-14(10-23)19(25)17-9-16(20)6-7-18(17)21/h6-7,9,12,14H,3-5,8,10-11H2,1-2H3
• InChIKey: DUILLNOYQXWXND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.429757
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4526057
• LogD (pH = 7.4): 2.9082174
• Log P: 3.0993419
• 摩尔折射率: 105.322 cm^3
• 极化性: 35.185593 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: 2.93
• LOG S: -3.61
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4