N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 386441
• 分子式: C15H20F3N5O2
• 平均质量: 359.3468096
• 单一同位素质量: 359.15690957
• SMILES: C(=O)(N1CCC(Nc2nc(C(F)(F)F)ccn2)CC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCC(CC1)Nc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C15H20F3N5O2/c16-15(17,18)12-1-4-19-13(21-12)20-11-2-5-22(6-3-11)14(24)23-7-9-25-10-8-23/h1,4,11H,2-3,5-10H2,(H,19,20,21)
• InChIKey: MJQGRMDRTCUTCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-[1-(morpholin-4-ylcarbonyl)piperidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.776383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.61328
• LogD (pH = 7.4): 0.61399585
• Log P: 0.614005
• 摩尔折射率: 85.7307 cm^3
• 极化性: 31.0017 Å^3
• 极化表面积: 70.59 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: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.89
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3