N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-4-(piperidin-1-yl)butanamide

• ChemBase编号: 514997
• 分子式: C16H23F3N4O
• 平均质量: 344.3752296
• 单一同位素质量: 344.18239604
• SMILES: C(c1nc(nc(c1)C)CNC(=O)CCCN1CCCCC1)(F)(F)F
• Canonical SMILES: O=C(NCc1nc(C)cc(n1)C(F)(F)F)CCCN1CCCCC1
• InChI: InChI=1S/C16H23F3N4O/c1-12-10-13(16(17,18)19)22-14(21-12)11-20-15(24)6-5-9-23-7-3-2-4-8-23/h10H,2-9,11H2,1H3,(H,20,24)
• InChIKey: VRTDXCAMAHVTGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-4-(piperidin-1-yl)butanamide
• IUPAC传统名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-4-(piperidin-1-yl)butanamide
• 别名: N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-4-(1-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 11.804114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3490481
• LogD (pH = 7.4): 0.033006843
• Log P: 2.1394973
• 摩尔折射率: 85.3688 cm^3
• 极化性: 31.847507 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.33
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7