4-(piperidin-1-yl)-1-(1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 706255
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N1CCC(N2CCCCC2)(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1(CCN(CC1)C(=O)c1cc(C)c(n(c1=O)C)C)N1CCCCC1
• InChI: InChI=1S/C20H30N4O3/c1-14-13-16(17(25)22(3)15(14)2)18(26)23-11-7-20(8-12-23,19(21)27)24-9-5-4-6-10-24/h13H,4-12H2,1-3H3,(H2,21,27)
• InChIKey: SNOHZOBHFZDMQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-yl)-1-(1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: 4-(piperidin-1-yl)-1-(1,5,6-trimethyl-2-oxopyridine-3-carbonyl)piperidine-4-carboxamide
• 别名: 1'-[(1,5,6-trimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.736625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8962002
• LogD (pH = 7.4): -1.1230054
• Log P: -0.31001535
• 摩尔折射率: 106.2727 cm^3
• 极化性: 40.065155 Å^3
• 极化表面积: 86.95 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: 0.41
• LOG S: -2.28
• 极化表面积: 88.64 Å^2
• 可自由旋转的化学键: 3