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

• ChemBase编号: 629659
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NC1CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NC1CCN(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H26N4O4/c1-12-11-13(2)19-16(23)15(12)17(24)20-14-3-5-21(6-4-14)18(25)22-7-9-26-10-8-22/h11,14H,3-10H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: XCZYYTCQKDIFSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-N-[1-(4-morpholinylcarbonyl)-4-piperidinyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.034839
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3847227
• LogD (pH = 7.4): -1.3848102
• Log P: -1.3847209
• 摩尔折射率: 98.2065 cm^3
• 极化性: 36.739235 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.59
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2