4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-[3-(5-methylfuran-2-yl)butyl]piperidine

• ChemBase编号: 567943
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: n1c(onc1CC1CCN(CCC(c2oc(cc2)C)C)CC1)C1CC1
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC(CC1)Cc1noc(n1)C1CC1)C
• InChI: InChI=1S/C20H29N3O2/c1-14(18-6-3-15(2)24-18)7-10-23-11-8-16(9-12-23)13-19-21-20(25-22-19)17-4-5-17/h3,6,14,16-17H,4-5,7-13H2,1-2H3
• InChIKey: WHRFFOWZKQGMFJ-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-[3-(5-methylfuran-2-yl)butyl]piperidine
• IUPAC传统名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-[3-(5-methylfuran-2-yl)butyl]piperidine
• 别名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-[3-(5-methyl-2-furyl)butyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.41853738
• LogD (pH = 7.4): 2.054973
• Log P: 3.7119923
• 摩尔折射率: 99.5746 cm^3
• 极化性: 37.438683 Å^3
• 极化表面积: 55.3 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: 3.09
• LOG S: -3.33
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 7