2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-6-(methoxymethyl)pyridine

• ChemBase编号: 330352
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(C2CN(C(=O)c3nc(COC)ccc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1cccc(n1)COC
• InChI: InChI=1S/C19H26N4O3/c1-25-12-11-22-10-8-20-18(22)15-5-4-9-23(13-15)19(24)17-7-3-6-16(21-17)14-26-2/h3,6-8,10,15H,4-5,9,11-14H2,1-2H3
• InChIKey: YGZGUEPOSYEGQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-6-(methoxymethyl)pyridine
• IUPAC传统名: 2-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-6-(methoxymethyl)pyridine
• 别名: 2-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}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): 0.34496656
• LogD (pH = 7.4): 0.9757489
• Log P: 1.0035697
• 摩尔折射率: 98.4237 cm^3
• 极化性: 37.68541 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: -0.51
• LOG S: -2.69
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7