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

• ChemBase ID: 544193
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)NCCc2ccccc2)CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCO2)NCCc1ccccc1
• InChI: InChI=1S/C21H25N3O3/c25-21(22-11-10-16-5-2-1-3-6-16)24-12-4-7-18(14-24)23-17-8-9-19-20(13-17)27-15-26-19/h1-3,5-6,8-9,13,18,23H,4,7,10-12,14-15H2,(H,22,25)
• InChIKey: KCFMTSILRBVKFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2H-1,3-benzodioxol-5-yl)amino]-N-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylamino)-N-(2-phenylethyl)piperidine-1-carboxamide
• Synonyms: 3-(1,3-benzodioxol-5-ylamino)-N-(2-phenylethyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.046602
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5629208
• LogD (pH = 7.4): 2.681876
• Log P: 2.6836257
• Molar Refractivity: 104.4612 cm^3
• Polarizability: 39.874687 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.61
• LOG S: -5.02
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 5