1-(azepan-1-yl)-2-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 494799
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: C(=O)(N1CCCCCC1)CN1CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCCCC1)CN1CCCC(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H28N2O4/c24-20(23-10-3-1-2-4-11-23)14-22-9-5-6-17(13-22)21(25)16-7-8-18-19(12-16)27-15-26-18/h7-8,12,17H,1-6,9-11,13-15H2
• InChIKey: NKOLZBBBZZRCLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-2-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-(azepan-1-yl)-2-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]ethanone
• Synonyms: [1-(2-azepan-1-yl-2-oxoethyl)piperidin-3-yl](1,3-benzodioxol-5-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.49509
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8711773
• LogD (pH = 7.4): 2.1083128
• Log P: 2.2099876
• Molar Refractivity: 102.2432 cm^3
• Polarizability: 39.913746 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.03
• LOG S: -4.5
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4