1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 757797
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(n(ccn1)CCOC)C1CCN(Cc2onc(c2)CC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)Cc1onc(c1)CC
• InChI: InChI=1S/C17H26N4O2/c1-3-15-12-16(23-19-15)13-20-7-4-14(5-8-20)17-18-6-9-21(17)10-11-22-2/h6,9,12,14H,3-5,7-8,10-11,13H2,1-2H3
• InChIKey: DRPFYWHWZNSHPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine
• 别名: 1-[(3-ethyl-5-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): -1.8057098
• LogD (pH = 7.4): 0.71091115
• Log P: 1.4820926
• 摩尔折射率: 90.2705 cm^3
• 极化性: 34.2346 Å^3
• 极化表面积: 56.32 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: 0.76
• LOG S: -1.16
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7