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

• ChemBase编号: 739920
• 分子式: C15H16F2N4O
• 平均质量: 306.3105464
• 单一同位素质量: 306.12921759
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(c1ccn(n1)C(F)F)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C15H16F2N4O/c16-15(17)21-10-5-13(19-21)14(22)20-8-3-12(4-9-20)11-1-6-18-7-2-11/h1-2,5-7,10,12,15H,3-4,8-9H2
• InChIKey: FDVFYGAVRVFBQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.950082
• LogD (pH = 7.4): 2.0635078
• Log P: 2.0652237
• 摩尔折射率: 88.0988 cm^3
• 极化性: 28.523413 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.26
• LOG S: -1.22
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3