N-[(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 601132
• Molecular Formular: C25H26N2O4
• Molecular Mass: 418.48494
• Monoisotopic Mass: 418.18925732
• SMILES: C(=O)(c1cc2c(OCO2)cc1)NCC1CN(Cc2c(c3occc3)cccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCC1CCCN(C1)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C25H26N2O4/c28-25(19-9-10-23-24(13-19)31-17-30-23)26-14-18-5-3-11-27(15-18)16-20-6-1-2-7-21(20)22-8-4-12-29-22/h1-2,4,6-10,12-13,18H,3,5,11,14-17H2,(H,26,28)
• InChIKey: FEUPKKMVFXAYHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-({1-[2-(2-furyl)benzyl]-3-piperidinyl}methyl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.616135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46928406
• LogD (pH = 7.4): 2.0953605
• Log P: 3.6317043
• Molar Refractivity: 118.11 cm^3
• Polarizability: 46.720108 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.09
• LOG S: -4.46
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 6