3-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl}-N,N-dimethylpropanamide

• ChemBase编号: 855076
• 分子式: C15H22F2N4O2
• 平均质量: 328.3575864
• 单一同位素质量: 328.1710824
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CC(CCC(=O)N(C)C)CCC1
• Canonical SMILES: O=C(N(C)C)CCC1CCCN(C1)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C15H22F2N4O2/c1-19(2)13(22)6-5-11-4-3-8-20(10-11)14(23)12-7-9-21(18-12)15(16)17/h7,9,11,15H,3-6,8,10H2,1-2H3
• InChIKey: YJKGCAKLMZXHOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl}-N,N-dimethylpropanamide
• IUPAC传统名: 3-{1-[1-(difluoromethyl)pyrazole-3-carbonyl]piperidin-3-yl}-N,N-dimethylpropanamide
• 别名: 3-(1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-3-piperidinyl)-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4363505
• LogD (pH = 7.4): 1.436351
• Log P: 1.436351
• 摩尔折射率: 92.5667 cm^3
• 极化性: 30.319 Å^3
• 极化表面积: 58.44 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: -1.15
• LOG S: -1.92
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5