N3-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}piperidine-1,3-dicarboxamide

• ChemBase编号: 739693
• 分子式: C14H18F3N5O2
• 平均质量: 345.3202296
• 单一同位素质量: 345.1412595
• SMILES: N1(C(=O)N)CC(C(=O)NCc2nc(C(F)(F)F)cc(n2)C)CCC1
• Canonical SMILES: Cc1nc(CNC(=O)C2CCCN(C2)C(=O)N)nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H18F3N5O2/c1-8-5-10(14(15,16)17)21-11(20-8)6-19-12(23)9-3-2-4-22(7-9)13(18)24/h5,9H,2-4,6-7H2,1H3,(H2,18,24)(H,19,23)
• InChIKey: NGWYNYCNCGGMEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}piperidine-1,3-dicarboxamide
• 别名: N~3~-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 11.427775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.60144347
• LogD (pH = 7.4): 0.6014138
• Log P: 0.6014511
• 摩尔折射率: 78.8636 cm^3
• 极化性: 29.223211 Å^3
• 极化表面积: 101.21 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: 4
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.23
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4