N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2,5-dimethyl-N-(2-methylpropyl)furan-3-carboxamide

• ChemBase ID: 350861
• Molecular Formular: C25H36N2O3
• Molecular Mass: 412.56494
• Monoisotopic Mass: 412.27259302
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)c(oc(c1)C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1cc(oc1C)C)CC(C)C
• InChI: InChI=1S/C25H36N2O3/c1-18(2)15-27(25(28)23-14-19(3)30-20(23)4)16-21-10-12-26(13-11-21)17-22-8-6-7-9-24(22)29-5/h6-9,14,18,21H,10-13,15-17H2,1-5H3
• InChIKey: IUHINYBIVAEOIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2,5-dimethyl-N-(2-methylpropyl)furan-3-carboxamide
• IUPAC Traditional name: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2,5-dimethyl-N-(2-methylpropyl)furan-3-carboxamide
• Synonyms: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-2,5-dimethyl-3-furamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 4.62
• LOG S: -3.69
• Polar Surface Area: 45.92 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.315414
• LogD (pH = 7.4): 3.0801651
• Log P: 4.1091185
• Molar Refractivity: 122.8317 cm^3
• Polarizability: 46.723793 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 8