[5-({3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}methyl)furan-2-yl]methanol

• ChemBase ID: 336326
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: c1(oc(cc1)CO)CN1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: OCc1ccc(o1)CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N2O4/c21-11-16-5-4-15(24-16)10-20-7-1-2-14(9-20)19-13-3-6-17-18(8-13)23-12-22-17/h3-6,8,14,19,21H,1-2,7,9-12H2
• InChIKey: JHWQPDBJOSPYCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-({3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}methyl)furan-2-yl]methanol
• IUPAC Traditional name: (5-{[3-(2H-1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl}furan-2-yl)methanol
• Synonyms: (5-{[3-(1,3-benzodioxol-5-ylamino)-1-piperidinyl]methyl}-2-furyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.726012
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0453521
• LogD (pH = 7.4): 0.7253827
• Log P: 1.4908376
• Molar Refractivity: 90.9459 cm^3
• Polarizability: 34.708202 Å^3
• Polar Surface Area: 67.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.01
• LOG S: -2.5
• Polar Surface Area: 67.1 Å^2
• Rotatable Bonds: 5