N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase ID: 432540
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: C(=O)(NC(Cn1cncc1)c1ccccc1)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C20H28N4O/c1-16(2)24-11-8-18(9-12-24)20(25)22-19(14-23-13-10-21-15-23)17-6-4-3-5-7-17/h3-7,10,13,15-16,18-19H,8-9,11-12,14H2,1-2H3,(H,22,25)
• InChIKey: WOIIFKFTZRGFBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[2-(imidazol-1-yl)-1-phenylethyl]-1-isopropylpiperidine-4-carboxamide
• Synonyms: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1-isopropylpiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.92004
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7609507
• LogD (pH = 7.4): 0.019906878
• Log P: 2.1445637
• Molar Refractivity: 100.4796 cm^3
• Polarizability: 39.001656 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.69
• LOG S: -3.12
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6