4-({1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}oxy)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase ID: 502614
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: c1(oc(c(c1)C)C)CN1CCC(Oc2ccc(C(=O)NCc3ccncc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1oc(c(c1)C)C)NCc1ccncc1
• InChI: InChI=1S/C25H29N3O3/c1-18-15-24(30-19(18)2)17-28-13-9-23(10-14-28)31-22-5-3-21(4-6-22)25(29)27-16-20-7-11-26-12-8-20/h3-8,11-12,15,23H,9-10,13-14,16-17H2,1-2H3,(H,27,29)
• InChIKey: NZPUCYBHEYRKQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}oxy)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC Traditional name: 4-({1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}oxy)-N-(pyridin-4-ylmethyl)benzamide
• Synonyms: 4-({1-[(4,5-dimethyl-2-furyl)methyl]-4-piperidinyl}oxy)-N-(4-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.996096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23738566
• LogD (pH = 7.4): 2.118157
• Log P: 2.9212003
• Molar Refractivity: 121.5975 cm^3
• Polarizability: 46.199207 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.5
• LOG S: -5.33
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7