3-(benzyloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-1-carboxamide

• ChemBase编号: 542848
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C(=O)(N1CC(OCc2ccccc2)CCC1)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccc1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H24N2O4/c24-21(22-17-8-9-19-20(13-17)26-12-11-25-19)23-10-4-7-18(14-23)27-15-16-5-2-1-3-6-16/h1-3,5-6,8-9,13,18H,4,7,10-12,14-15H2,(H,22,24)
• InChIKey: GBXBZGXYLRWGSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzyloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-(benzyloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-1-carboxamide
• 别名: 3-(benzyloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.546796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9809575
• LogD (pH = 7.4): 2.9809573
• Log P: 2.9809575
• 摩尔折射率: 103.2158 cm^3
• 极化性: 39.417385 Å^3
• 极化表面积: 60.03 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: 1
• Log P: 3.16
• LOG S: -4.58
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4