4-(4-methoxyphenoxy)-1-(2-methylfuran-3-carbonyl)piperidine

• ChemBase编号: 653588
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(cc2)OC)c(occ1)C
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)c1ccoc1C
• InChI: InChI=1S/C18H21NO4/c1-13-17(9-12-22-13)18(20)19-10-7-16(8-11-19)23-15-5-3-14(21-2)4-6-15/h3-6,9,12,16H,7-8,10-11H2,1-2H3
• InChIKey: DRLFIXWCUMAWAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenoxy)-1-(2-methylfuran-3-carbonyl)piperidine
• IUPAC传统名: 4-(4-methoxyphenoxy)-1-(2-methylfuran-3-carbonyl)piperidine
• 别名: 4-(4-methoxyphenoxy)-1-(2-methyl-3-furoyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1055849
• LogD (pH = 7.4): 2.105585
• Log P: 2.105585
• 摩尔折射率: 87.0403 cm^3
• 极化性: 33.07944 Å^3
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.93
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 4