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

• ChemBase编号: 764088
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(OCC1)CC1CCCCC1)C
• Canonical SMILES: O=c1c(C)c[nH]c(c1C)CN1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C19H30N2O2/c1-14-11-20-18(15(2)19(14)22)13-21-8-9-23-17(12-21)10-16-6-4-3-5-7-16/h11,16-17H,3-10,12-13H2,1-2H3,(H,20,22)
• InChIKey: VQBXAXHVQMGUQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(cyclohexylmethyl)morpholin-4-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[2-(cyclohexylmethyl)morpholin-4-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[2-(cyclohexylmethyl)-4-morpholinyl]methyl}-3,5-dimethyl-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): 2.4672475
• LogD (pH = 7.4): 3.2239788
• Log P: 3.2509267
• 摩尔折射率: 94.5879 cm^3
• 极化性: 36.48245 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.39
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 4