1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine

• ChemBase编号: 387549
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: n1c(noc1C)C1CCN(C(=O)C2(c3ccc(cc3)Cl)CCC2)CC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1CCC(CC1)c1noc(n1)C
• InChI: InChI=1S/C19H22ClN3O2/c1-13-21-17(22-25-13)14-7-11-23(12-8-14)18(24)19(9-2-10-19)15-3-5-16(20)6-4-15/h3-6,14H,2,7-12H2,1H3
• InChIKey: XCCIHHSZGAMWHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine
• IUPAC传统名: 1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine
• 别名: 1-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6975877
• LogD (pH = 7.4): 3.697588
• Log P: 3.697588
• 摩尔折射率: 97.1377 cm^3
• 极化性: 36.853313 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.31
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3