3,5-dimethyl-2-{[2-(4-methylpentyl)morpholin-4-yl]methyl}-1,4-dihydropyridin-4-one

• ChemBase编号: 777046
• 分子式: C18H30N2O2
• 平均质量: 306.443
• 单一同位素质量: 306.23072821
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(OCC1)CCCC(C)C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)Cc1[nH]cc(c(=O)c1C)C)C
• InChI: InChI=1S/C18H30N2O2/c1-13(2)6-5-7-16-11-20(8-9-22-16)12-17-15(4)18(21)14(3)10-19-17/h10,13,16H,5-9,11-12H2,1-4H3,(H,19,21)
• InChIKey: SQXBAQXNXLPXCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-{[2-(4-methylpentyl)morpholin-4-yl]methyl}-1,4-dihydropyridin-4-one
• IUPAC传统名: 3,5-dimethyl-2-{[2-(4-methylpentyl)morpholin-4-yl]methyl}-1H-pyridin-4-one
• 别名: 3,5-dimethyl-2-{[2-(4-methylpentyl)-4-morpholinyl]methyl}-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.837848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.470704
• LogD (pH = 7.4): 3.2419844
• Log P: 3.270084
• 摩尔折射率: 91.7891 cm^3
• 极化性: 35.370544 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.2
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 6