N-phenyl-4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}piperidine-1-carboxamide

• ChemBase编号: 589652
• 分子式: C17H18F3N5O
• 平均质量: 365.3529296
• 单一同位素质量: 365.14634488
• SMILES: C(=O)(N1CCC(Nc2nc(C(F)(F)F)ccn2)CC1)Nc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1nccc(n1)C(F)(F)F)Nc1ccccc1
• InChI: InChI=1S/C17H18F3N5O/c18-17(19,20)14-6-9-21-15(24-14)22-13-7-10-25(11-8-13)16(26)23-12-4-2-1-3-5-12/h1-6,9,13H,7-8,10-11H2,(H,23,26)(H,21,22,24)
• InChIKey: LBIRNVYZFSXROF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}piperidine-1-carboxamide
• IUPAC传统名: N-phenyl-4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}piperidine-1-carboxamide
• 别名: N-phenyl-4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.405313
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.625673
• LogD (pH = 7.4): 2.6263883
• Log P: 2.6263978
• 摩尔折射率: 93.3179 cm^3
• 极化性: 33.076736 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 1.97
• LOG S: -4.62
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4