1-methyl-4-{1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-imidazol-2-yl}piperidine

• ChemBase编号: 534948
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(noc1CCn1c(ncc1)C1CCN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)c1nccn1CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N5O/c1-23-11-7-16(8-12-23)19-20-10-14-24(19)13-9-17-21-18(22-25-17)15-5-3-2-4-6-15/h2-6,10,14,16H,7-9,11-13H2,1H3
• InChIKey: ADZYTIAYHSRDCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-imidazol-2-yl}piperidine
• IUPAC传统名: 1-methyl-4-{1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]imidazol-2-yl}piperidine
• 别名: 1-methyl-4-{1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-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): -0.7417022
• LogD (pH = 7.4): 1.5826684
• Log P: 2.9438324
• 摩尔折射率: 108.7427 cm^3
• 极化性: 37.413406 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.08
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5