3-(propan-2-yl)-1-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}urea

• ChemBase编号: 611124
• 分子式: C15H21F3N4O
• 平均质量: 330.3486496
• 单一同位素质量: 330.16674597
• SMILES: C(c1cnc(N2CC(NC(=O)NC(C)C)CCC2)cc1)(F)(F)F
• Canonical SMILES: CC(NC(=O)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F)C
• InChI: InChI=1S/C15H21F3N4O/c1-10(2)20-14(23)21-12-4-3-7-22(9-12)13-6-5-11(8-19-13)15(16,17)18/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H2,20,21,23)
• InChIKey: QJNLFWRYKVIISJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-1-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}urea
• IUPAC传统名: 3-isopropyl-1-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}urea
• 别名: N-isopropyl-N'-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}urea

理论计算性质

JChem

• Acid pKa: 13.424683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2988317
• LogD (pH = 7.4): 2.4838579
• Log P: 2.486864
• 摩尔折射率: 81.9625 cm^3
• 极化性: 29.917807 Å^3
• 极化表面积: 57.26 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: 2
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.88
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 3