N3-[2-(3,5-dimethoxyphenyl)ethyl]piperidine-1,3-dicarboxamide

• ChemBase ID: 727286
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: N1(C(=O)N)CC(C(=O)NCCc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(CCNC(=O)C2CCCN(C2)C(=O)N)cc(c1)OC
• InChI: InChI=1S/C17H25N3O4/c1-23-14-8-12(9-15(10-14)24-2)5-6-19-16(21)13-4-3-7-20(11-13)17(18)22/h8-10,13H,3-7,11H2,1-2H3,(H2,18,22)(H,19,21)
• InChIKey: DEIBRUCFGOUFMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[2-(3,5-dimethoxyphenyl)ethyl]piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[2-(3,5-dimethoxyphenyl)ethyl]piperidine-1,3-dicarboxamide
• Synonyms: N~3~-[2-(3,5-dimethoxyphenyl)ethyl]-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.243016
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4270615
• LogD (pH = 7.4): 0.42706162
• Log P: 0.42706162
• Molar Refractivity: 90.1768 cm^3
• Polarizability: 34.79857 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.36
• LOG S: -2.65
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 6