1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 680640
• 分子式: C16H24F2N4O
• 平均质量: 326.3847664
• 单一同位素质量: 326.19181785
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C16H24F2N4O/c1-12(20-7-2-3-8-20)13-4-9-21(10-5-13)15(23)14-6-11-22(19-14)16(17)18/h6,11-13,16H,2-5,7-10H2,1H3
• InChIKey: CQDQQSKGIMECOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[1-(difluoromethyl)pyrazole-3-carbonyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-4-[1-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1662176
• LogD (pH = 7.4): -0.6306876
• Log P: 2.3214862
• 摩尔折射率: 95.699 cm^3
• 极化性: 31.647306 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: 0.34
• LOG S: -3.18
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4