N-[1-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide

• ChemBase编号: 313474
• 分子式: C22H23F2N5O2
• 平均质量: 427.4471264
• 单一同位素质量: 427.18198144
• SMILES: c1(n(ncc1)C1CCN(Cc2c(OC(F)F)cccc2)CC1)NC(=O)c1cnccc1
• Canonical SMILES: FC(Oc1ccccc1CN1CCC(CC1)n1nccc1NC(=O)c1cccnc1)F
• InChI: InChI=1S/C22H23F2N5O2/c23-22(24)31-19-6-2-1-4-17(19)15-28-12-8-18(9-13-28)29-20(7-11-26-29)27-21(30)16-5-3-10-25-14-16/h1-7,10-11,14,18,22H,8-9,12-13,15H2,(H,27,30)
• InChIKey: GQFOIXBJDUFEFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]pyridine-3-carboxamide
• 别名: N-(1-{1-[2-(difluoromethoxy)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.002335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78751665
• LogD (pH = 7.4): 2.4681845
• Log P: 2.8849754
• 摩尔折射率: 124.1271 cm^3
• 极化性: 42.18654 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.37
• LOG S: -5.07
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7