3-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1-ethyl-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 840988
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N1CC(c2n(ccn2)CCCC)CCC1
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1c(C)cc(n(c1=O)CC)C
• InChI: InChI=1S/C22H32N4O2/c1-5-7-11-24-13-10-23-20(24)18-9-8-12-25(15-18)21(27)19-16(3)14-17(4)26(6-2)22(19)28/h10,13-14,18H,5-9,11-12,15H2,1-4H3
• InChIKey: BZXKRIATKIAEJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1-ethyl-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(1-butylimidazol-2-yl)piperidine-1-carbonyl]-1-ethyl-4,6-dimethylpyridin-2-one
• 别名: 3-{[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1-ethyl-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5804793
• LogD (pH = 7.4): 2.2192945
• Log P: 2.2482119
• 摩尔折射率: 113.2896 cm^3
• 极化性: 42.52733 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 2.37
• LOG S: -4.03
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 6