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

• ChemBase编号: 853614
• 分子式: C25H27ClN4O2
• 平均质量: 450.96048
• 单一同位素质量: 450.1822538
• SMILES: c1(nnc(o1)CCC(=O)N1CCN(CC1)c1ccccc1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)c1nnc(o1)CCC(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H27ClN4O2/c26-20-9-7-19(8-10-20)25(13-4-14-25)24-28-27-22(32-24)11-12-23(31)30-17-15-29(16-18-30)21-5-2-1-3-6-21/h1-3,5-10H,4,11-18H2
• InChIKey: SKQMKZFJLYJELT-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-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propanoyl)-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.918908
• LogD (pH = 7.4): 3.9225087
• Log P: 3.922555
• 摩尔折射率: 136.8179 cm^3
• 极化性: 47.561287 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -6.6
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6