3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 317123
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: c1(oc(cc1)COC)CN1CCC(CCC(=O)NCc2cnccc2)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)CCC(=O)NCc1cccnc1
• InChI: InChI=1S/C21H29N3O3/c1-26-16-20-6-5-19(27-20)15-24-11-8-17(9-12-24)4-7-21(25)23-14-18-3-2-10-22-13-18/h2-3,5-6,10,13,17H,4,7-9,11-12,14-16H2,1H3,(H,23,25)
• InChIKey: RUXZKCSCWIHEPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: 3-(1-{[5-(methoxymethyl)-2-furyl]methyl}-4-piperidinyl)-N-(3-pyridinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.152972
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5556736
• LogD (pH = 7.4): 0.2653429
• Log P: 1.400482
• Molar Refractivity: 105.1688 cm^3
• Polarizability: 40.67555 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.4
• LOG S: -2.84
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 8