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

• ChemBase编号: 691427
• 分子式: C23H28ClN3O3
• 平均质量: 429.93972
• 单一同位素质量: 429.18191945
• SMILES: c1(nnc(o1)CCC(=O)N1CC(C(=O)CC)CCC1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CCC(=O)C1CCCN(C1)C(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H28ClN3O3/c1-2-19(28)16-5-3-14-27(15-16)21(29)11-10-20-25-26-22(30-20)23(12-4-13-23)17-6-8-18(24)9-7-17/h6-9,16H,2-5,10-15H2,1H3
• InChIKey: YWHJUVMCJPRETP-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-(3-propanoylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-1-(3-propanoylpiperidin-1-yl)propan-1-one
• 别名: 1-[1-(3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propanoyl)-3-piperidinyl]-1-propanone

理论计算性质

JChem

• Acid pKa: 19.633213
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4434946
• LogD (pH = 7.4): 3.4434946
• Log P: 3.4434946
• 摩尔折射率: 126.6752 cm^3
• 极化性: 44.294754 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -5.63
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 6