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

• ChemBase编号: 404443
• 分子式: C16H18F2N4O2
• 平均质量: 336.3365264
• 单一同位素质量: 336.13978228
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(c1ccn(n1)C(F)F)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C16H18F2N4O2/c17-16(18)22-8-5-14(20-22)15(23)21-7-2-4-13(10-21)24-11-12-3-1-6-19-9-12/h1,3,5-6,8-9,13,16H,2,4,7,10-11H2
• InChIKey: UNHYEXIZFIPLMR-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}oxy)methyl]pyridine
• IUPAC传统名: 3-[({1-[1-(difluoromethyl)pyrazole-3-carbonyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 3-{[(1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-3-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.876948
• LogD (pH = 7.4): 1.9362712
• Log P: 1.9370966
• 摩尔折射率: 94.1805 cm^3
• 极化性: 31.093563 Å^3

Provided by Chembridge

• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: -0.64
• LOG S: -1.12