1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

• ChemBase编号: 502366
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(n(ccn1)CCOC)CN1CCC(Cn2c(ncc2)C)CC1
• Canonical SMILES: COCCn1ccnc1CN1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C17H27N5O/c1-15-18-5-10-22(15)13-16-3-7-20(8-4-16)14-17-19-6-9-21(17)11-12-23-2/h5-6,9-10,16H,3-4,7-8,11-14H2,1-2H3
• InChIKey: LTOQBQQWVWYNSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine
• IUPAC传统名: 1-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}-4-[(2-methylimidazol-1-yl)methyl]piperidine
• 别名: 1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1849442
• LogD (pH = 7.4): 0.040879093
• Log P: 0.54479355
• 摩尔折射率: 91.4539 cm^3
• 极化性: 35.057636 Å^3
• 极化表面积: 48.11 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: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -0.97
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 7