3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-1-(2-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 696323
• 分子式: C21H26ClN3O2
• 平均质量: 387.90304
• 单一同位素质量: 387.17135477
• SMILES: c1(nnc(o1)CCC(=O)N1C(C)CCCC1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)c1nnc(o1)CCC(=O)N1CCCCC1C
• InChI: InChI=1S/C21H26ClN3O2/c1-15-5-2-3-14-25(15)19(26)11-10-18-23-24-20(27-18)21(12-4-13-21)16-6-8-17(22)9-7-16/h6-9,15H,2-5,10-14H2,1H3
• InChIKey: GPQZTKZVDMXKGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-1-(2-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-1-(2-methylpiperidin-1-yl)propan-1-one
• 别名: 1-(3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propanoyl)-2-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.451256
• LogD (pH = 7.4): 3.4512563
• Log P: 3.4512563
• 摩尔折射率: 116.8301 cm^3
• 极化性: 40.520195 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -6.12
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5