(1-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}ethyl)dimethylamine

• ChemBase编号: 428182
• 分子式: C14H22F2N4O
• 平均质量: 300.3474864
• 单一同位素质量: 300.17616778
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCC(C(N(C)C)C)CC1
• Canonical SMILES: CC(C1CCN(CC1)C(=O)c1ccn(n1)C(F)F)N(C)C
• InChI: InChI=1S/C14H22F2N4O/c1-10(18(2)3)11-4-7-19(8-5-11)13(21)12-6-9-20(17-12)14(15)16/h6,9-11,14H,4-5,7-8H2,1-3H3
• InChIKey: OXDQDASBAZKUHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}ethyl)dimethylamine
• IUPAC传统名: (1-{1-[1-(difluoromethyl)pyrazole-3-carbonyl]piperidin-4-yl}ethyl)dimethylamine
• 别名: 1-(1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-4-piperidinyl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5416853
• LogD (pH = 7.4): -0.6102226
• Log P: 1.9156888
• 摩尔折射率: 88.158 cm^3
• 极化性: 28.708796 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.35
• LOG S: -2.4
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4