1-ethyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 595598
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(cc3c(c2)OCCO3)OC)C1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCc1cc2OCCOc2cc1OC
• InChI: InChI=1S/C18H24N2O5/c1-3-20-11-12(4-5-17(20)21)18(22)19-10-13-8-15-16(9-14(13)23-2)25-7-6-24-15/h8-9,12H,3-7,10-11H2,1-2H3,(H,19,22)
• InChIKey: WZBNWIYYKDYKRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-ethyl-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.996944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32076308
• LogD (pH = 7.4): 0.32076317
• Log P: 0.3207632
• 摩尔折射率: 91.3422 cm^3
• 极化性: 35.46963 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.08
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5