N-(2H-1,3-benzodioxol-5-yl)-3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carboxamide

• ChemBase ID: 382072
• Molecular Formular: C23H26N2O5
• Molecular Mass: 410.46294
• Monoisotopic Mass: 410.18417194
• SMILES: C(=O)(N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)Nc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C23H26N2O5/c1-15(2)30-19-7-3-5-16(11-19)22(26)17-6-4-10-25(13-17)23(27)24-18-8-9-20-21(12-18)29-14-28-20/h3,5,7-9,11-12,15,17H,4,6,10,13-14H2,1-2H3,(H,24,27)
• InChIKey: FRSSJVHXVBHDTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-3-(3-isopropoxybenzoyl)piperidine-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-3-(3-isopropoxybenzoyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.480934
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5469651
• LogD (pH = 7.4): 3.546965
• Log P: 3.5469651
• Molar Refractivity: 112.8336 cm^3
• Polarizability: 43.150925 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.75
• LOG S: -5.12
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 4