(2-{1-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl}ethyl)dimethylamine

• ChemBase编号: 666928
• 分子式: C14H22F2N4O
• 平均质量: 300.3474864
• 单一同位素质量: 300.17616778
• SMILES: c1(n(ncc1)C(F)F)C(=O)N1C(CCN(C)C)CCCC1
• Canonical SMILES: CN(CCC1CCCCN1C(=O)c1ccnn1C(F)F)C
• InChI: InChI=1S/C14H22F2N4O/c1-18(2)10-7-11-5-3-4-9-19(11)13(21)12-6-8-17-20(12)14(15)16/h6,8,11,14H,3-5,7,9-10H2,1-2H3
• InChIKey: QKYTZEKJPDZHJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{1-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{1-[2-(difluoromethyl)pyrazole-3-carbonyl]piperidin-2-yl}ethyl)dimethylamine
• 别名: 2-(1-{[1-(difluoromethyl)-1H-pyrazol-5-yl]carbonyl}-2-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): -1.7766654
• LogD (pH = 7.4): -0.3228735
• Log P: 1.5345951
• 摩尔折射率: 88.4163 cm^3
• 极化性: 28.706497 Å^3
• 极化表面积: 41.37 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: -0.21
• LOG S: -2.52
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5