N-[2-(2,3-dimethoxyphenyl)ethyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 819159
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C(=O)(C1CCN(Cc2occc2)CC1)NCCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(CCNC(=O)C2CCN(CC2)Cc2ccco2)cccc1OC
• InChI: InChI=1S/C21H28N2O4/c1-25-19-7-3-5-16(20(19)26-2)8-11-22-21(24)17-9-12-23(13-10-17)15-18-6-4-14-27-18/h3-7,14,17H,8-13,15H2,1-2H3,(H,22,24)
• InChIKey: IAWIEHVTNDVWQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dimethoxyphenyl)ethyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(2,3-dimethoxyphenyl)ethyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-[2-(2,3-dimethoxyphenyl)ethyl]-1-(2-furylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.231672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56885606
• LogD (pH = 7.4): 1.2020015
• Log P: 2.1625252
• 摩尔折射率: 104.3864 cm^3
• 极化性: 40.40361 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.67
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 8