1-ethyl-4,6-dimethyl-3-{4-[1-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 704359
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1CCC(CC1)C(N1CCOCC1)C)C
• InChI: InChI=1S/C21H33N3O3/c1-5-24-16(3)14-15(2)19(21(24)26)20(25)23-8-6-18(7-9-23)17(4)22-10-12-27-13-11-22/h14,17-18H,5-13H2,1-4H3
• InChIKey: BMHYKCSYYOLUJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4,6-dimethyl-3-{4-[1-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4,6-dimethyl-3-{4-[1-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}pyridin-2-one
• 别名: 1-ethyl-4,6-dimethyl-3-({4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6366143
• LogD (pH = 7.4): 0.13679628
• Log P: 0.95591396
• 摩尔折射率: 109.244 cm^3
• 极化性: 41.376625 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.92
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4