N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl}furan-2-carboxamide

• ChemBase ID: 677228
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: C(=O)(c1occc1)NCC1CN(Cc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccco1)NCC1CCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H24N2O4/c23-20(18-4-2-8-24-18)21-12-16-3-1-7-22(14-16)13-15-5-6-17-19(11-15)26-10-9-25-17/h2,4-6,8,11,16H,1,3,7,9-10,12-14H2,(H,21,23)
• InChIKey: WZEGVGBZQTXXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl}furan-2-carboxamide
• Synonyms: N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinyl]methyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025767
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.69119215
• LogD (pH = 7.4): 1.0811106
• Log P: 1.8743781
• Molar Refractivity: 98.1643 cm^3
• Polarizability: 37.635044 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.43
• LOG S: -3.4
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 5