2-(2H-1,3-benzodioxol-5-yl)-N-[(1-propylpiperidin-3-yl)methyl]acetamide

• ChemBase ID: 723743
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: c12c(OCO1)ccc(c2)CC(=O)NCC1CN(CCC1)CCC
• Canonical SMILES: CCCN1CCCC(C1)CNC(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H26N2O3/c1-2-7-20-8-3-4-15(12-20)11-19-18(21)10-14-5-6-16-17(9-14)23-13-22-16/h5-6,9,15H,2-4,7-8,10-13H2,1H3,(H,19,21)
• InChIKey: AHDTVZCFBOFRMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-N-[(1-propylpiperidin-3-yl)methyl]acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-N-[(1-propylpiperidin-3-yl)methyl]acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-N-[(1-propylpiperidin-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.530999
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.324318
• LogD (pH = 7.4): -0.034467485
• Log P: 2.059255
• Molar Refractivity: 89.2943 cm^3
• Polarizability: 35.052433 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -3.48
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6