N3-[(4,6-dimethylpyridin-3-yl)methyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 538417
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: N1(C(=O)N)CC(C(=O)NCc2c(cc(nc2)C)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCc1cnc(cc1C)C
• InChI: InChI=1S/C15H22N4O2/c1-10-6-11(2)17-7-13(10)8-18-14(20)12-4-3-5-19(9-12)15(16)21/h6-7,12H,3-5,8-9H2,1-2H3,(H2,16,21)(H,18,20)
• InChIKey: WXGFFBZXSNYSPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(4,6-dimethylpyridin-3-yl)methyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[(4,6-dimethylpyridin-3-yl)methyl]piperidine-1,3-dicarboxamide
• 别名: N~3~-[(4,6-dimethyl-3-pyridinyl)methyl]-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.105153
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.91363037
• LogD (pH = 7.4): -0.15305687
• Log P: -0.11913793
• 摩尔折射率: 79.9712 cm^3
• 极化性: 30.532549 Å^3
• 极化表面积: 88.32 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: 3
• 质子供体: 2
• Log P: -1.03
• LOG S: -0.45
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3