1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 387053
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(c(onc1C)C)CN1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)Cc1c(C)noc1C
• InChI: InChI=1S/C17H26N4O2/c1-13-16(14(2)23-19-13)12-20-7-4-15(5-8-20)17-18-6-9-21(17)10-11-22-3/h6,9,15H,4-5,7-8,10-12H2,1-3H3
• InChIKey: MLUPGAGZKSUFHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)methyl]-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2881367
• LogD (pH = 7.4): 0.015768168
• Log P: 1.0611169
• 摩尔折射率: 90.9158 cm^3
• 极化性: 34.15822 Å^3
• 极化表面积: 56.32 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: 0.69
• LOG S: -1.1
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6