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

• ChemBase编号: 663728
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C(=O)(c1c(nc(cc1)OC)OC)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C19H26N4O3/c1-14-20-10-13-22(14)12-9-15-6-4-5-11-23(15)19(24)16-7-8-17(25-2)21-18(16)26-3/h7-8,10,13,15H,4-6,9,11-12H2,1-3H3
• InChIKey: VTEKGVXJJDGUOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-3-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2,6-dimethoxy-3-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carbonyl}pyridine
• 别名: 2,6-dimethoxy-3-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-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): 0.9143499
• LogD (pH = 7.4): 1.6822786
• Log P: 1.927223
• 摩尔折射率: 99.3851 cm^3
• 极化性: 37.668213 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.71
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6