5-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-2-(furan-2-yl)pyrimidine

• ChemBase ID: 584379
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: c1(ncc(CN2CC(Cc3cc4c(OCO4)cc3)(CCC2)C)cn1)c1occc1
• Canonical SMILES: CC1(CCCN(C1)Cc1cnc(nc1)c1ccco1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H25N3O3/c1-23(11-17-5-6-19-21(10-17)29-16-28-19)7-3-8-26(15-23)14-18-12-24-22(25-13-18)20-4-2-9-27-20/h2,4-6,9-10,12-13H,3,7-8,11,14-16H2,1H3
• InChIKey: UXNBKIPNSWWJHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-2-(furan-2-yl)pyrimidine
• IUPAC Traditional name: 5-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-2-(furan-2-yl)pyrimidine
• Synonyms: 5-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-2-(2-furyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.321758
• LogD (pH = 7.4): 3.096865
• Log P: 4.260491
• Molar Refractivity: 120.5416 cm^3
• Polarizability: 43.200893 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.03
• LOG S: -4.87
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 5