3-{1-[(5-chlorofuran-2-yl)methyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide

• ChemBase ID: 673086
• Molecular Formular: C20H25ClN2O3
• Molecular Mass: 376.8771
• Monoisotopic Mass: 376.15537035
• SMILES: c1(oc(cc1)CN1CCC(CCC(=O)Nc2cc(OC)ccc2)CC1)Cl
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)Cc1ccc(o1)Cl
• InChI: InChI=1S/C20H25ClN2O3/c1-25-17-4-2-3-16(13-17)22-20(24)8-5-15-9-11-23(12-10-15)14-18-6-7-19(21)26-18/h2-4,6-7,13,15H,5,8-12,14H2,1H3,(H,22,24)
• InChIKey: ZOUSQESJMQNNLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(5-chlorofuran-2-yl)methyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-{1-[(5-chlorofuran-2-yl)methyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
• Synonyms: 3-{1-[(5-chloro-2-furyl)methyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.785154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.94503736
• LogD (pH = 7.4): 2.6878018
• Log P: 3.276856
• Molar Refractivity: 104.096 cm^3
• Polarizability: 39.83178 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 3.65
• LOG S: -5.07