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

• ChemBase编号: 343609
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1c(onc1CC1CCN(Cc2n(ccn2)CC)CC1)C1CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C17H25N5O/c1-2-22-10-7-18-16(22)12-21-8-5-13(6-9-21)11-15-19-17(23-20-15)14-3-4-14/h7,10,13-14H,2-6,8-9,11-12H2,1H3
• InChIKey: MHVAZFCKDFLPDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.53922004
• LogD (pH = 7.4): 1.9535005
• Log P: 2.166202
• 摩尔折射率: 89.9795 cm^3
• 极化性: 33.782692 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: 0.94
• LOG S: -1.29
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6