1-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 633192
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(C(=O)Cn2c(=O)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)N)N1CCCCC1)Cn1ccccc1=O
• InChI: InChI=1S/C18H26N4O3/c19-17(25)18(22-10-3-1-4-11-22)7-12-20(13-8-18)16(24)14-21-9-5-2-6-15(21)23/h2,5-6,9H,1,3-4,7-8,10-14H2,(H2,19,25)
• InChIKey: FFSQSZXZBQMUOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(2-oxopyridin-1-yl)acetyl]-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-[(2-oxopyridin-1(2H)-yl)acetyl]-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.741235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4213548
• LogD (pH = 7.4): -1.649527
• Log P: -0.8647091
• 摩尔折射率: 96.1819 cm^3
• 极化性: 36.392532 Å^3
• 极化表面积: 86.95 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: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.91
• 极化表面积: 88.64 Å^2
• 可自由旋转的化学键: 4