1-ethyl-4-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 852143
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(C2CN(C(=O)c3cc(=O)n(cc3)CC)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1ccn(c(=O)c1)CC
• InChI: InChI=1S/C19H26N4O3/c1-3-21-9-6-15(13-17(21)24)19(25)23-8-4-5-16(14-23)18-20-7-10-22(18)11-12-26-2/h6-7,9-10,13,16H,3-5,8,11-12,14H2,1-2H3
• InChIKey: FSJZIHYLOWTEFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.79

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3788892
• LogD (pH = 7.4): 0.25189346
• Log P: 0.2797142
• 摩尔折射率: 100.2833 cm^3
• 极化性: 37.718204 Å^3
• 极化表面积: 67.67 Å^2