3-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}oxy)-N-(2-phenylethyl)benzamide

• ChemBase ID: 695893
• Molecular Formular: C26H30N2O3
• Molecular Mass: 418.528
• Monoisotopic Mass: 418.22564283
• SMILES: c1(oc(cc1)C)CN1CCC(Oc2cc(C(=O)NCCc3ccccc3)ccc2)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)Oc1cccc(c1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C26H30N2O3/c1-20-10-11-25(30-20)19-28-16-13-23(14-17-28)31-24-9-5-8-22(18-24)26(29)27-15-12-21-6-3-2-4-7-21/h2-11,18,23H,12-17,19H2,1H3,(H,27,29)
• InChIKey: CDWOWBYWRCDCLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}oxy)-N-(2-phenylethyl)benzamide
• IUPAC Traditional name: 3-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}oxy)-N-(2-phenylethyl)benzamide
• Synonyms: 3-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}oxy)-N-(2-phenylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.597241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4220289
• LogD (pH = 7.4): 3.1888452
• Log P: 3.9141123
• Molar Refractivity: 123.4682 cm^3
• Polarizability: 47.18438 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.68
• LOG S: -6.03
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 8