1-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase ID: 841589
• Molecular Formular: C24H34N4O2
• Molecular Mass: 410.55236
• Monoisotopic Mass: 410.26817635
• SMILES: n1c(coc1C)CN1CCC(N2CC(C(=O)NCCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1coc(n1)C)NCCc1ccccc1
• InChI: InChI=1S/C24H34N4O2/c1-19-26-22(18-30-19)17-27-14-10-23(11-15-27)28-13-5-8-21(16-28)24(29)25-12-9-20-6-3-2-4-7-20/h2-4,6-7,18,21,23H,5,8-17H2,1H3,(H,25,29)
• InChIKey: VWVNLHDAQUSNMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-{1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-3-carboxamide
• Synonyms: 1'-[(2-methyl-1,3-oxazol-4-yl)methyl]-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.924222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0061119
• LogD (pH = 7.4): -0.8376898
• Log P: 1.7467626
• Molar Refractivity: 118.9941 cm^3
• Polarizability: 46.24861 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.74
• LOG S: -3.68
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 7