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

• ChemBase ID: 503790
• Molecular Formular: C26H31N3O2
• Molecular Mass: 417.54324
• Monoisotopic Mass: 417.24162725
• SMILES: C(=O)(NC(c1ccccc1)C)c1ccc(N2CCC(N(Cc3occc3)C)CC2)cc1
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)C(=O)NC(c1ccccc1)C)Cc1ccco1
• InChI: InChI=1S/C26H31N3O2/c1-20(21-7-4-3-5-8-21)27-26(30)22-10-12-24(13-11-22)29-16-14-23(15-17-29)28(2)19-25-9-6-18-31-25/h3-13,18,20,23H,14-17,19H2,1-2H3,(H,27,30)
• InChIKey: IBQFOTOMKPFLDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.772095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.99817455
• LogD (pH = 7.4): 2.6608136
• Log P: 4.10818
• Molar Refractivity: 125.9477 cm^3
• Polarizability: 47.727333 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.52
• LOG S: -5.77
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 7