N-(2-methoxyethyl)-1-[1-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 779934
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)c[nH]c(=O)cc1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C20H30N4O4/c1-28-12-8-21-19(26)16-3-2-9-24(14-16)17-6-10-23(11-7-17)20(27)15-4-5-18(25)22-13-15/h4-5,13,16-17H,2-3,6-12,14H2,1H3,(H,21,26)(H,22,25)
• InChIKey: MAVIOMXVIPUAMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.626276
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.6774864
• LogD (pH = 7.4): -3.4255977
• Log P: -1.5024599
• 摩尔折射率: 107.1015 cm^3
• 极化性: 40.781055 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.46
• LOG S: -2.11
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 6