N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 434172
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1(CCC(C(=O)NCCc2nc(cc(n2)C)C)CC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H28N4O/c1-12(2)21-9-6-15(7-10-21)17(22)18-8-5-16-19-13(3)11-14(4)20-16/h11-12,15H,5-10H2,1-4H3,(H,18,22)
• InChIKey: PWFCWPZOXNGIBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-isopropylpiperidine-4-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-1-isopropyl-4-piperidinecarboxamide

理论计算性质

JChem

• 极化性: 34.32724 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.64613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1758916
• LogD (pH = 7.4): -0.76294196
• Log P: 1.2992764
• 摩尔折射率: 88.9263 cm^3

Provided by Chembridge

• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.6