1-cyclopropanecarbonyl-N-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 653438
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C(=O)(N1CCC(C(=O)NCc2nc(cc(n2)C)C)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H24N4O2/c1-11-9-12(2)20-15(19-11)10-18-16(22)13-5-7-21(8-6-13)17(23)14-3-4-14/h9,13-14H,3-8,10H2,1-2H3,(H,18,22)
• InChIKey: FZPGCXKLRUSUJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37618855
• LogD (pH = 7.4): 0.37648693
• Log P: 0.37649143
• 摩尔折射率: 86.7299 cm^3
• 极化性: 33.303955 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.166078

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.91
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4