N1,N1-dimethyl-N4-[(5-methylpyrazin-2-yl)methyl]piperidine-1,4-dicarboxamide

• ChemBase编号: 575831
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: C(=O)(N1CCC(C(=O)NCc2ncc(nc2)C)CC1)N(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N(C)C)NCc1cnc(cn1)C
• InChI: InChI=1S/C15H23N5O2/c1-11-8-17-13(9-16-11)10-18-14(21)12-4-6-20(7-5-12)15(22)19(2)3/h8-9,12H,4-7,10H2,1-3H3,(H,18,21)
• InChIKey: BLYWNBFIAUSPKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N4-[(5-methylpyrazin-2-yl)methyl]piperidine-1,4-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N4-[(5-methylpyrazin-2-yl)methyl]piperidine-1,4-dicarboxamide
• 别名: N~1~,N~1~-dimethyl-N~4~-[(5-methylpyrazin-2-yl)methyl]piperidine-1,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.958337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4773306
• LogD (pH = 7.4): -1.4773154
• Log P: -1.4773152
• 摩尔折射率: 82.1983 cm^3
• 极化性: 31.577063 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.03
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3