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

• ChemBase ID: 183570
• Molecular Formular: C23H30N2O5
• Molecular Mass: 414.4947
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxamide
• IUPAC Traditional name: N-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxamide

Database IDs

• PubChem SID: 164239480
• PubChem CID: 2856976

CALCULATED PROPERTIES

• Acid pKa: 13.452743
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9774879
• LogD (pH = 7.4): 3.1689465
• Log P: 3.2585652
• Molar Refractivity: 116.7027 cm^3
• Polarizability: 44.881832 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds