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

• ChemBase编号: 754675
• 分子式: C22H22F3N5O
• 平均质量: 429.4381896
• 单一同位素质量: 429.17764501
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(C(F)(F)F)cc1)NC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H22F3N5O/c23-22(24,25)18-5-3-16(4-6-18)15-29-12-8-19(9-13-29)30-20(7-11-27-30)28-21(31)17-2-1-10-26-14-17/h1-7,10-11,14,19H,8-9,12-13,15H2,(H,28,31)
• InChIKey: GSUGWZBPFXKROE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.002344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17311835
• LogD (pH = 7.4): 1.938601
• Log P: 2.993737
• 摩尔折射率: 123.6287 cm^3
• 极化性: 41.235176 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -5.7
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5