4-{1-[1-(4-chlorophenyl)cyclobutanecarbonyl]piperidin-4-yl}morpholine

• ChemBase编号: 637198
• 分子式: C20H27ClN2O2
• 平均质量: 362.89358
• 单一同位素质量: 362.17610579
• SMILES: C(=O)(C1(c2ccc(cc2)Cl)CCC1)N1CCC(N2CCOCC2)CC1
• Canonical SMILES: O=C(C1(CCC1)c1ccc(cc1)Cl)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C20H27ClN2O2/c21-17-4-2-16(3-5-17)20(8-1-9-20)19(24)23-10-6-18(7-11-23)22-12-14-25-15-13-22/h2-5,18H,1,6-15H2
• InChIKey: XXACWAKWEOIWSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(4-chlorophenyl)cyclobutanecarbonyl]piperidin-4-yl}morpholine
• IUPAC传统名: 4-{1-[1-(4-chlorophenyl)cyclobutanecarbonyl]piperidin-4-yl}morpholine
• 别名: 4-(1-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}piperidin-4-yl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.82864
• LogD (pH = 7.4): 2.4320605
• Log P: 2.7435973
• 摩尔折射率: 100.1859 cm^3
• 极化性: 39.212677 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.25
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3