2,6-dimethoxy-3-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine

• ChemBase编号: 544916
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(C(=O)N2CC(c3n(ccn3)C)CCC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C17H22N4O3/c1-20-10-8-18-15(20)12-5-4-9-21(11-12)17(22)13-6-7-14(23-2)19-16(13)24-3/h6-8,10,12H,4-5,9,11H2,1-3H3
• InChIKey: GXTRSHHMBMXOOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-3-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 2,6-dimethoxy-3-[3-(1-methylimidazol-2-yl)piperidine-1-carbonyl]pyridine
• 别名: 2,6-dimethoxy-3-{[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8986337
• LogD (pH = 7.4): 1.5502343
• Log P: 1.5810188
• 摩尔折射率: 90.2607 cm^3
• 极化性: 33.994972 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.89
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4