N-(3,5-dimethoxyphenyl)-3-{1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 589407
• Molecular Formular: C22H30N2O4
• Molecular Mass: 386.4846
• Monoisotopic Mass: 386.22055745
• SMILES: c1(oc(cc1)C)CN1CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)Cc2ccc(o2)C)cc(c1)OC
• InChI: InChI=1S/C22H30N2O4/c1-16-6-8-19(28-16)15-24-10-4-5-17(14-24)7-9-22(25)23-18-11-20(26-2)13-21(12-18)27-3/h6,8,11-13,17H,4-5,7,9-10,14-15H2,1-3H3,(H,23,25)
• InChIKey: YWQBGWUENUCJCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-3-{1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-3-{1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-(3,5-dimethoxyphenyl)-3-{1-[(5-methyl-2-furyl)methyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.099813715
• LogD (pH = 7.4): 1.8232521
• Log P: 3.0776443
• Molar Refractivity: 110.826 cm^3
• Polarizability: 42.15619 Å^3
• Polar Surface Area: 63.94 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: 3.93
• LOG S: -4.25
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 6