4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidine

• ChemBase编号: 466853
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n1c(onc1CC1CCN(C(=O)C2Cc3c(OC2)cccc3)CC1)C1CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C21H25N3O3/c25-21(17-12-16-3-1-2-4-18(16)26-13-17)24-9-7-14(8-10-24)11-19-22-20(27-23-19)15-5-6-15/h1-4,14-15,17H,5-13H2
• InChIKey: DIHOLWJUAABBGC-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-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidine
• IUPAC传统名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidine
• 别名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.982322
• LogD (pH = 7.4): 2.9823222
• Log P: 2.9823222
• 摩尔折射率: 101.585 cm^3
• 极化性: 38.532505 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.59
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4