N-[(1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)methyl]naphthalene-1-carboxamide

• ChemBase ID: 327392
• Molecular Formular: C28H30N4O
• Molecular Mass: 438.564
• Monoisotopic Mass: 438.2419616
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: Cc1cccc(c1)n1ccnc1CN1CCCC(C1)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C28H30N4O/c1-21-7-4-11-24(17-21)32-16-14-29-27(32)20-31-15-6-8-22(19-31)18-30-28(33)26-13-5-10-23-9-2-3-12-25(23)26/h2-5,7,9-14,16-17,22H,6,8,15,18-20H2,1H3,(H,30,33)
• InChIKey: IIHHYAIOQRLJQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)methyl]naphthalene-1-carboxamide
• IUPAC Traditional name: N-[(1-{[1-(3-methylphenyl)imidazol-2-yl]methyl}piperidin-3-yl)methyl]naphthalene-1-carboxamide
• Synonyms: N-[(1-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-3-piperidinyl)methyl]-1-naphthamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.402775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8438575
• LogD (pH = 7.4): 4.3657436
• Log P: 4.640228
• Molar Refractivity: 143.5828 cm^3
• Polarizability: 52.8956 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: 4
• H Donor: 1
• Log P: 4.74
• LOG S: -5.91
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6