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

• ChemBase ID: 795556
• Molecular Formular: C25H29N3O4
• Molecular Mass: 435.51546
• Monoisotopic Mass: 435.21580642
• SMILES: c1(oc(cc1)COC)CN1CCC(Oc2ccc(C(=O)NCc3ncccc3)cc2)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C25H29N3O4/c1-30-18-24-10-9-23(32-24)17-28-14-11-22(12-15-28)31-21-7-5-19(6-8-21)25(29)27-16-20-4-2-3-13-26-20/h2-10,13,22H,11-12,14-18H2,1H3,(H,27,29)
• InChIKey: KRZYEEFYHNXCDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.896722
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15981235
• LogD (pH = 7.4): 1.576221
• Log P: 2.0854673
• Molar Refractivity: 122.329 cm^3
• Polarizability: 47.046516 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.33
• LOG S: -4.65
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 8