1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 358981
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: N1(C2CCN(Cc3oc(cc3)C)CC2)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C23H32N4O2/c1-18-4-5-22(29-18)17-26-11-8-21(9-12-26)27-13-6-20(7-14-27)23(28)25-16-19-3-2-10-24-15-19/h2-5,10,15,20-21H,6-9,11-14,16-17H2,1H3,(H,25,28)
• InChIKey: ZVHYBPGHWDLREB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1'-[(5-methyl-2-furyl)methyl]-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.451837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5460298
• LogD (pH = 7.4): -1.2708374
• Log P: 1.1979015
• Molar Refractivity: 115.1489 cm^3
• Polarizability: 44.391422 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.94
• LOG S: -2.92
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 6