2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-6-(methoxymethyl)pyridine

• ChemBase编号: 827814
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(n(ccn1)CCOC)C1CCN(C(=O)c2nc(COC)ccc2)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)c1cccc(n1)COC
• InChI: InChI=1S/C19H26N4O3/c1-25-13-12-22-11-8-20-18(22)15-6-9-23(10-7-15)19(24)17-5-3-4-16(21-17)14-26-2/h3-5,8,11,15H,6-7,9-10,12-14H2,1-2H3
• InChIKey: WHDNCDWYEWUOMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-6-(methoxymethyl)pyridine
• IUPAC传统名: 2-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-6-(methoxymethyl)pyridine
• 别名: 2-({4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-6-(methoxymethyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.17524715
• LogD (pH = 7.4): 0.8181628
• Log P: 0.8476622
• 摩尔折射率: 98.5777 cm^3
• 极化性: 37.685505 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.55
• LOG S: -2.65
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7