3-{[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 461437
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: c1(C(=O)N2CCC(Oc3cc(C(=O)NCc4ncccc4)ccc3)CC2)c(occ1)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)C(=O)c1ccoc1C)NCc1ccccn1
• InChI: InChI=1S/C24H25N3O4/c1-17-22(10-14-30-17)24(29)27-12-8-20(9-13-27)31-21-7-4-5-18(15-21)23(28)26-16-19-6-2-3-11-25-19/h2-7,10-11,14-15,20H,8-9,12-13,16H2,1H3,(H,26,28)
• InChIKey: PWOAPRBFIDQNCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-{[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: 3-{[1-(2-methyl-3-furoyl)-4-piperidinyl]oxy}-N-(2-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.435024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9078754
• LogD (pH = 7.4): 1.9256139
• Log P: 1.9258453
• Molar Refractivity: 116.4857 cm^3
• Polarizability: 43.930416 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.69
• LOG S: -5.52
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 6