[5-({[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)furan-2-yl]methanol

• ChemBase ID: 612754
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: N1(CCC(CN(Cc2oc(cc2)CO)Cc2cnccc2)CC1)C1CCCC1
• Canonical SMILES: OCc1ccc(o1)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H33N3O2/c27-18-23-8-7-22(28-23)17-25(16-20-4-3-11-24-14-20)15-19-9-12-26(13-10-19)21-5-1-2-6-21/h3-4,7-8,11,14,19,21,27H,1-2,5-6,9-10,12-13,15-18H2
• InChIKey: BMPJUASNBRDAEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-({[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)furan-2-yl]methanol
• IUPAC Traditional name: [5-({[(1-cyclopentylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)furan-2-yl]methanol
• Synonyms: (5-{[[(1-cyclopentyl-4-piperidinyl)methyl](3-pyridinylmethyl)amino]methyl}-2-furyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.72614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4255936
• LogD (pH = 7.4): -0.92435294
• Log P: 2.47645
• Molar Refractivity: 112.823 cm^3
• Polarizability: 43.87757 Å^3
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.27
• LOG S: -2.63
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 8