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

• ChemBase编号: 479487
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(noc1c1ccccc1)CN1C(CCn2cncc2)CCCC1
• Canonical SMILES: C1CCN(C(C1)CCn1cncc1)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N5O/c1-2-6-16(7-3-1)19-21-18(22-25-19)14-24-11-5-4-8-17(24)9-12-23-13-10-20-15-23/h1-3,6-7,10,13,15,17H,4-5,8-9,11-12,14H2
• InChIKey: ZMKVXEAPPHWNAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• IUPAC传统名: 2-[2-(imidazol-1-yl)ethyl]-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• 别名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9129535
• LogD (pH = 7.4): 2.7104652
• Log P: 3.0209463
• 摩尔折射率: 108.4472 cm^3
• 极化性: 37.57266 Å^3
• 极化表面积: 59.98 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: 3.03
• LOG S: -3.24
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6