3-(3,4-dimethoxybenzoyl)-N-ethylpiperidine-1-carboxamide

• ChemBase ID: 472519
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(C(=O)NCC)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: CCNC(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C17H24N2O4/c1-4-18-17(21)19-9-5-6-13(11-19)16(20)12-7-8-14(22-2)15(10-12)23-3/h7-8,10,13H,4-6,9,11H2,1-3H3,(H,18,21)
• InChIKey: TZELZTNKGLUQHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxybenzoyl)-N-ethylpiperidine-1-carboxamide
• IUPAC Traditional name: 3-(3,4-dimethoxybenzoyl)-N-ethylpiperidine-1-carboxamide
• Synonyms: 3-(3,4-dimethoxybenzoyl)-N-ethyl-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.617955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3319168
• LogD (pH = 7.4): 1.3319169
• Log P: 1.3319169
• Molar Refractivity: 87.5527 cm^3
• Polarizability: 33.630608 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.28
• LOG S: -3.44
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2