2-(4-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenoxy)ethan-1-ol

• ChemBase ID: 761490
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: c1(oc(cc1)C)CN1CCC(CN(Cc2ccc(cc2)OCCO)C)CC1
• Canonical SMILES: OCCOc1ccc(cc1)CN(CC1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C22H32N2O3/c1-18-3-6-22(27-18)17-24-11-9-20(10-12-24)16-23(2)15-19-4-7-21(8-5-19)26-14-13-25/h3-8,20,25H,9-17H2,1-2H3
• InChIKey: KMURFUSZVCAWBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenoxy)ethanol
• Synonyms: 2-(4-{[methyl({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)amino]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.894015
• LogD (pH = 7.4): -1.0168972
• Log P: 2.5385573
• Molar Refractivity: 109.7785 cm^3
• Polarizability: 42.424572 Å^3
• Polar Surface Area: 49.08 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.16
• LOG S: -2.44
• Polar Surface Area: 49.08 Å^2
• Rotatable Bonds: 9