1-(3-methoxybenzoyl)-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 848843
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1c(noc1C1CCN(C(=O)c2cc(OC)ccc2)CC1)C1COCC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC(CC1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C19H23N3O4/c1-24-16-4-2-3-14(11-16)19(23)22-8-5-13(6-9-22)18-20-17(21-26-18)15-7-10-25-12-15/h2-4,11,13,15H,5-10,12H2,1H3
• InChIKey: UEHSDFNYOXIVIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxybenzoyl)-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 1-(3-methoxybenzoyl)-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidine
• 别名: 1-(3-methoxybenzoyl)-4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8143996
• LogD (pH = 7.4): 1.8143997
• Log P: 1.8143997
• 摩尔折射率: 96.8661 cm^3
• 极化性: 36.16938 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.51
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4