N-(2H-1,3-benzodioxol-5-ylmethyl)-N-methyl-4-(piperidin-3-yl)benzamide

• ChemBase ID: 842598
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: C(=O)(N(Cc1cc2c(OCO2)cc1)C)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)C1CCCNC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N2O3/c1-23(13-15-4-9-19-20(11-15)26-14-25-19)21(24)17-7-5-16(6-8-17)18-3-2-10-22-12-18/h4-9,11,18,22H,2-3,10,12-14H2,1H3
• InChIKey: MTVYXSHFSZNERH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-methyl-4-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-methyl-4-(piperidin-3-yl)benzamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-4-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41635805
• LogD (pH = 7.4): 0.295861
• Log P: 2.8019636
• Molar Refractivity: 100.6533 cm^3
• Polarizability: 38.821354 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -3.82
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4