N-({1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidin-3-yl}methyl)-4-phenylbenzamide

• ChemBase ID: 728124
• Molecular Formular: C26H30N4O2
• Molecular Mass: 430.542
• Monoisotopic Mass: 430.23687622
• SMILES: N1(C(=O)CCn2c(ncc2)C)CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C26H30N4O2/c1-20-27-14-17-29(20)16-13-25(31)30-15-5-6-21(19-30)18-28-26(32)24-11-9-23(10-12-24)22-7-3-2-4-8-22/h2-4,7-12,14,17,21H,5-6,13,15-16,18-19H2,1H3,(H,28,32)
• InChIKey: GOLIHPYXTNRYCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• IUPAC Traditional name: N-({1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• Synonyms: N-({1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-3-piperidinyl}methyl)-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5780334
• LogD (pH = 7.4): 2.3467896
• Log P: 2.590504
• Molar Refractivity: 126.1013 cm^3
• Polarizability: 49.344303 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -6.39
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7