1-{4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-phenylethan-1-one

• ChemBase编号: 659020
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1c(noc1C1CCN(C(=O)Cc2ccccc2)CC1)C1COCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1onc(n1)C1COCC1)Cc1ccccc1
• InChI: InChI=1S/C19H23N3O3/c23-17(12-14-4-2-1-3-5-14)22-9-6-15(7-10-22)19-20-18(21-25-19)16-8-11-24-13-16/h1-5,15-16H,6-13H2
• InChIKey: ZAZOOTSQTJILRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-phenylethan-1-one
• IUPAC传统名: 1-{4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-phenylethanone
• 别名: 1-(phenylacetyl)-4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]piperidine

理论计算性质

JChem

• 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0869718
• LogD (pH = 7.4): 2.0869718
• Log P: 2.0869718
• 摩尔折射率: 94.4543 cm^3
• 极化性: 35.672348 Å^3

Provided by Chembridge

• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.77