4-{4-[(furan-2-ylmethyl)amino]piperidin-1-yl}-N-(1-phenylethyl)benzamide

• ChemBase ID: 670504
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: C(=O)(NC(c1ccccc1)C)c1ccc(N2CCC(NCc3occc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1ccco1)NC(c1ccccc1)C
• InChI: InChI=1S/C25H29N3O2/c1-19(20-6-3-2-4-7-20)27-25(29)21-9-11-23(12-10-21)28-15-13-22(14-16-28)26-18-24-8-5-17-30-24/h2-12,17,19,22,26H,13-16,18H2,1H3,(H,27,29)
• InChIKey: YWTCMMFWABWCEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(furan-2-ylmethyl)amino]piperidin-1-yl}-N-(1-phenylethyl)benzamide
• IUPAC Traditional name: 4-{4-[(furan-2-ylmethyl)amino]piperidin-1-yl}-N-(1-phenylethyl)benzamide
• Synonyms: 4-{4-[(2-furylmethyl)amino]-1-piperidinyl}-N-(1-phenylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.772095
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9282078
• LogD (pH = 7.4): 2.6056104
• Log P: 3.7251322
• Molar Refractivity: 120.653 cm^3
• Polarizability: 45.88328 Å^3
• Polar Surface Area: 57.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.05
• LOG S: -5.52
• Polar Surface Area: 57.51 Å^2
• Rotatable Bonds: 7