1-cyclopropanecarbonyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 539096
• 分子式: C17H21F3N4O2
• 平均质量: 370.3694496
• 单一同位素质量: 370.16166059
• SMILES: C(c1nc(nc(c1)C)CNC(=O)C1CCN(C(=O)C2CC2)CC1)(F)(F)F
• Canonical SMILES: Cc1nc(CNC(=O)C2CCN(CC2)C(=O)C2CC2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N4O2/c1-10-8-13(17(18,19)20)23-14(22-10)9-21-15(25)11-4-6-24(7-5-11)16(26)12-2-3-12/h8,11-12H,2-7,9H2,1H3,(H,21,25)
• InChIKey: DPFPBUWZDZUECB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}piperidine-4-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.581048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4411927
• LogD (pH = 7.4): 1.4411743
• Log P: 1.4412005
• 摩尔折射率: 87.7401 cm^3
• 极化性: 32.771564 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.43
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5