4-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methoxypyridine

• ChemBase编号: 351219
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(C2CN(C(=O)c3cc(ncc3)OC)CCC2)n(ccn1)CC
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCCC(C1)c1nccn1CC
• InChI: InChI=1S/C17H22N4O2/c1-3-20-10-8-19-16(20)14-5-4-9-21(12-14)17(22)13-6-7-18-15(11-13)23-2/h6-8,10-11,14H,3-5,9,12H2,1-2H3
• InChIKey: JXTVCXUEWQNHLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methoxypyridine
• IUPAC传统名: 4-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-2-methoxypyridine
• 别名: 4-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-methoxypyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8321963
• LogD (pH = 7.4): 1.4719888
• Log P: 1.5010405
• 摩尔折射率: 88.2326 cm^3
• 极化性: 33.28682 Å^3
• 极化表面积: 60.25 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: 1.14
• LOG S: -2.47
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4