1-({[(4,6-dimethylpyridin-2-yl)methyl](methyl)carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 565256
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C(=O)(N(Cc1nc(cc(c1)C)C)C)CN1CCC(C(=O)N)CC1
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)CN1CCC(CC1)C(=O)N)C
• InChI: InChI=1S/C17H26N4O2/c1-12-8-13(2)19-15(9-12)10-20(3)16(22)11-21-6-4-14(5-7-21)17(18)23/h8-9,14H,4-7,10-11H2,1-3H3,(H2,18,23)
• InChIKey: IVMURAVJQYCWKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[(4,6-dimethylpyridin-2-yl)methyl](methyl)carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[(4,6-dimethylpyridin-2-yl)methyl](methyl)carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-{2-[[(4,6-dimethyl-2-pyridinyl)methyl](methyl)amino]-2-oxoethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.264671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4337323
• LogD (pH = 7.4): -0.55557466
• Log P: -0.19220553
• 摩尔折射率: 89.4586 cm^3
• 极化性: 34.590816 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.53
• LOG S: -1.08
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 5