N-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxamide

• ChemBase编号: 183570
• 分子式: C23H30N2O5
• 平均质量: 414.4947
• 单一同位素质量: 414.21547207
• SMILES: N1(C(C(=O)Nc2cc(c(cc2)OC)OC)CCCC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1CCCCC1C(=O)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H30N2O5/c1-27-19-10-8-16(13-21(19)29-3)15-25-12-6-5-7-18(25)23(26)24-17-9-11-20(28-2)22(14-17)30-4/h8-11,13-14,18H,5-7,12,15H2,1-4H3,(H,24,26)
• InChIKey: IJPQGRUSJZIPCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxamide
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxamide

登记号

• PubChem SID: 164239480
• PubChem CID: 2856976

理论计算性质

• Acid pKa: 13.452743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9774879
• LogD (pH = 7.4): 3.1689465
• Log P: 3.2585652
• 摩尔折射率: 116.7027 cm^3
• 极化性: 44.881832 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds