1-(2,6-dimethylpyridine-4-carbonyl)-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 620265
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(C(=O)c2cc(nc(c2)C)C)CC1
• Canonical SMILES: O=C(c1cc(C)nc(c1)C)N1CCC(CC1)(N1CCCCC1)C(=O)N
• InChI: InChI=1S/C19H28N4O2/c1-14-12-16(13-15(2)21-14)17(24)22-10-6-19(7-11-22,18(20)25)23-8-4-3-5-9-23/h12-13H,3-11H2,1-2H3,(H2,20,25)
• InChIKey: OLRDSAKNIDYEOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridine-4-carbonyl)-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(2,6-dimethylpyridine-4-carbonyl)-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-(2,6-dimethylisonicotinoyl)-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.54231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5018787
• LogD (pH = 7.4): -0.6643702
• Log P: 0.09266625
• 摩尔折射率: 97.4956 cm^3
• 极化性: 37.334778 Å^3
• 极化表面积: 79.53 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: 0.45
• LOG S: -2.1
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 3