N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1H-imidazole-4-carboxamide

• ChemBase ID: 493067
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: C(=O)(c1nc[nH]c1)N(C1CN(CCCc2ccccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1c[nH]cn1)C1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-22(19(24)18-13-20-15-21-18)17-10-6-12-23(14-17)11-5-9-16-7-3-2-4-8-16/h2-4,7-8,13,15,17H,5-6,9-12,14H2,1H3,(H,20,21)
• InChIKey: KEZTUKMDFLWTLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1H-imidazole-4-carboxamide
• IUPAC Traditional name: N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]-1H-imidazole-4-carboxamide
• Synonyms: N-methyl-N-[1-(3-phenylpropyl)-3-piperidinyl]-1H-imidazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.883172
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49859703
• LogD (pH = 7.4): 1.229454
• Log P: 2.4805305
• Molar Refractivity: 96.7115 cm^3
• Polarizability: 36.874805 Å^3
• Polar Surface Area: 52.23 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: 2.42
• LOG S: -3.18
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6