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

• ChemBase编号: 338812
• 分子式: C20H25F2N3O
• 平均质量: 361.4288064
• 单一同位素质量: 361.19656888
• SMILES: c1(c(nn(c1)CCC)C)CN1CC(C(=O)c2c(ccc(c2)F)F)CCC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCCC(C1)C(=O)c1cc(F)ccc1F)C
• InChI: InChI=1S/C20H25F2N3O/c1-3-8-25-13-16(14(2)23-25)12-24-9-4-5-15(11-24)20(26)18-10-17(21)6-7-19(18)22/h6-7,10,13,15H,3-5,8-9,11-12H2,1-2H3
• InChIKey: PIRLTPQKRMAZIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-difluorobenzoyl)-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-(2,5-difluorobenzoyl)-1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidine
• 别名: (2,5-difluorophenyl){1-[(3-methyl-1-propyl-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): 1.9753224
• LogD (pH = 7.4): 3.4308112
• Log P: 3.621864
• 摩尔折射率: 109.846 cm^3
• 极化性: 37.018314 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 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: -4.16
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4