5-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 502146
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CC3CCC3)CCC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H26N4O2/c1-22-13-17(7-8-18(22)25)20(26)24-10-3-6-16(14-24)19-21-9-11-23(19)12-15-4-2-5-15/h7-9,11,13,15-16H,2-6,10,12,14H2,1H3
• InChIKey: LZHTYNKLQGCQLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1-methylpyridin-2-one
• 别名: 5-({3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-1-methyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.52838916
• LogD (pH = 7.4): 1.1662443
• Log P: 1.1950277
• 摩尔折射率: 101.0342 cm^3
• 极化性: 38.122543 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.53
• LOG S: -2.24
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4