3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-N-[2-(propan-2-yl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 833803
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(C2CN(C(=O)Nc3c(C(C)C)cccc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)Nc1ccccc1C(C)C
• InChI: InChI=1S/C21H30N4O2/c1-16(2)18-8-4-5-9-19(18)23-21(26)25-11-6-7-17(15-25)20-22-10-12-24(20)13-14-27-3/h4-5,8-10,12,16-17H,6-7,11,13-15H2,1-3H3,(H,23,26)
• InChIKey: RLMDGZXJMLOFRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-N-[2-(propan-2-yl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-isopropylphenyl)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carboxamide
• Synonyms: N-(2-isopropylphenyl)-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.461935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5180814
• LogD (pH = 7.4): 3.1488566
• Log P: 3.1766768
• Molar Refractivity: 108.5598 cm^3
• Polarizability: 40.970325 Å^3
• Polar Surface Area: 59.39 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: 2.45
• LOG S: -3.99
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6