6-ethyl-3-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,5-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 375439
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1cc(C)c(n(c1=O)C)CC
• InChI: InChI=1S/C21H30N4O3/c1-5-18-15(2)13-17(20(26)23(18)3)21(27)25-9-6-7-16(14-25)19-22-8-10-24(19)11-12-28-4/h8,10,13,16H,5-7,9,11-12,14H2,1-4H3
• InChIKey: AUZWGAKIORQZAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-3-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,5-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-3-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-1,5-dimethylpyridin-2-one
• 别名: 6-ethyl-3-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-1,5-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3844486
• LogD (pH = 7.4): 1.0152311
• Log P: 1.0430518
• 摩尔折射率: 110.2349 cm^3
• 极化性: 41.391766 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.69
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 6