2-ethyl-6-methyl-N-[2-(morpholin-4-yl)ethyl]-4-oxo-1-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 374929
• 分子式: C22H36N4O3
• 平均质量: 404.54624
• 单一同位素质量: 404.27874103
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCCCC1)CC)C(=O)NCCN1CCOCC1
• Canonical SMILES: CCc1c(C(=O)NCCN2CCOCC2)c(=O)cc(n1CCN1CCCCC1)C
• InChI: InChI=1S/C22H36N4O3/c1-3-19-21(22(28)23-7-10-25-13-15-29-16-14-25)20(27)17-18(2)26(19)12-11-24-8-5-4-6-9-24/h17H,3-16H2,1-2H3,(H,23,28)
• InChIKey: KCSDGAYGEUWWOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-methyl-N-[2-(morpholin-4-yl)ethyl]-4-oxo-1-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-ethyl-6-methyl-N-[2-(morpholin-4-yl)ethyl]-4-oxo-1-[2-(piperidin-1-yl)ethyl]pyridine-3-carboxamide
• 别名: 2-ethyl-6-methyl-N-[2-(4-morpholinyl)ethyl]-4-oxo-1-[2-(1-piperidinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.451857
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7029773
• LogD (pH = 7.4): 0.3705197
• Log P: 1.2565987
• 摩尔折射率: 119.1212 cm^3
• 极化性: 44.744614 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.33
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7