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

• ChemBase ID: 346459
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C(C)C)NCCc1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-16(2)24-15-12-21-19(24)18-9-13-23(14-10-18)20(25)22-11-8-17-6-4-3-5-7-17/h3-7,12,15-16,18H,8-11,13-14H2,1-2H3,(H,22,25)
• InChIKey: DRJFCFJJHSMLPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.452363
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9227527
• LogD (pH = 7.4): 2.5626192
• Log P: 2.5916846
• Molar Refractivity: 100.4561 cm^3
• Polarizability: 38.52713 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 1
• Log P: 3.01
• LOG S: -4.25