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

• ChemBase编号: 421020
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: n1c(noc1C1CCN(C(=O)c2ccc(cc2)Cl)CC1)C1COCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1CCC(CC1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C18H20ClN3O3/c19-15-3-1-13(2-4-15)18(23)22-8-5-12(6-9-22)17-20-16(21-25-17)14-7-10-24-11-14/h1-4,12,14H,5-11H2
• InChIKey: DKMHGXTZLPTDCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.574672
• LogD (pH = 7.4): 2.574672
• Log P: 2.574672
• 摩尔折射率: 95.2077 cm^3
• 极化性: 35.547054 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.71
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3