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

• ChemBase编号: 703313
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n1c(noc1CC(C)C)CN1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: CC(Cc1onc(n1)CN1CCCCC1CCn1ccnc1C)C
• InChI: InChI=1S/C18H29N5O/c1-14(2)12-18-20-17(21-24-18)13-23-9-5-4-6-16(23)7-10-22-11-8-19-15(22)3/h8,11,14,16H,4-7,9-10,12-13H2,1-3H3
• InChIKey: PPOMONCOEQXBDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39790145
• LogD (pH = 7.4): 2.4490898
• Log P: 2.792613
• 摩尔折射率: 96.0035 cm^3
• 极化性: 36.347527 Å^3
• 极化表面积: 59.98 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: 2.33
• LOG S: -2.6
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7