4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine

• ChemBase编号: 704524
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1c(onc1CC1CCN(Cc2cc3c(OCCO3)cc2)CC1)C1CC1
• Canonical SMILES: C1COc2c(O1)cc(cc2)CN1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C20H25N3O3/c1-4-17-18(25-10-9-24-17)11-15(1)13-23-7-5-14(6-8-23)12-19-21-20(26-22-19)16-2-3-16/h1,4,11,14,16H,2-3,5-10,12-13H2
• InChIKey: FHDAAXPLAMXVPA-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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine
• IUPAC传统名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine
• 别名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.38293603
• LogD (pH = 7.4): 2.1719816
• Log P: 3.0046775
• 摩尔折射率: 99.0098 cm^3
• 极化性: 37.675503 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.23
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5