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

• ChemBase ID: 714137
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)NCc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C20H28N4O2/c1-15(2)24-13-10-21-19(24)17-8-11-23(12-9-17)20(25)22-14-16-4-6-18(26-3)7-5-16/h4-7,10,13,15,17H,8-9,11-12,14H2,1-3H3,(H,22,25)
• InChIKey: VCAVGYYEMXDSSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.050534
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4764204
• LogD (pH = 7.4): 2.1162868
• Log P: 2.1453521
• Molar Refractivity: 102.1643 cm^3
• Polarizability: 39.200314 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.19
• LOG S: -3.67
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5