3-[(2H-1,3-benzodioxol-5-ylformamido)methyl]-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase ID: 755886
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: N1(C(=O)NCCc2ccccc2)CC(CNC(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccc2c(c1)OCO2)NCCc1ccccc1
• InChI: InChI=1S/C23H27N3O4/c27-22(19-8-9-20-21(13-19)30-16-29-20)25-14-18-7-4-12-26(15-18)23(28)24-11-10-17-5-2-1-3-6-17/h1-3,5-6,8-9,13,18H,4,7,10-12,14-16H2,(H,24,28)(H,25,27)
• InChIKey: JZMYQBSMQGCOIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2H-1,3-benzodioxol-5-ylformamido)methyl]-N-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-[(2H-1,3-benzodioxol-5-ylformamido)methyl]-N-(2-phenylethyl)piperidine-1-carboxamide
• Synonyms: 3-{[(1,3-benzodioxol-5-ylcarbonyl)amino]methyl}-N-(2-phenylethyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.48644
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.329918
• LogD (pH = 7.4): 2.3299184
• Log P: 2.3299184
• Molar Refractivity: 113.1825 cm^3
• Polarizability: 43.42063 Å^3
• Polar Surface Area: 79.9 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: 2.66
• LOG S: -5.51
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6