N4-{[2-(dimethylamino)pyridin-3-yl]methyl}-N1,N1-dimethylpiperidine-1,4-dicarboxamide

• ChemBase编号: 458966
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: C(=O)(N1CCC(C(=O)NCc2c(nccc2)N(C)C)CC1)N(C)C
• Canonical SMILES: CN(C(=O)N1CCC(CC1)C(=O)NCc1cccnc1N(C)C)C
• InChI: InChI=1S/C17H27N5O2/c1-20(2)15-14(6-5-9-18-15)12-19-16(23)13-7-10-22(11-8-13)17(24)21(3)4/h5-6,9,13H,7-8,10-12H2,1-4H3,(H,19,23)
• InChIKey: QRGCJBTYGXPRJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[2-(dimethylamino)pyridin-3-yl]methyl}-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• IUPAC传统名: N4-{[2-(dimethylamino)pyridin-3-yl]methyl}-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• 别名: N~4~-{[2-(dimethylamino)-3-pyridinyl]methyl}-N~1~,N~1~-dimethyl-1,4-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.492929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5159374
• LogD (pH = 7.4): 0.20154032
• Log P: 0.23001657
• 摩尔折射率: 95.028 cm^3
• 极化性: 35.506836 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 3