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

• ChemBase ID: 713318
• Molecular Formular: C25H30N4O
• Molecular Mass: 402.5319
• Monoisotopic Mass: 402.2419616
• SMILES: c1(n(ccn1)CC)CN1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H30N4O/c1-2-29-16-14-26-24(29)19-28-15-6-7-20(18-28)17-27-25(30)23-12-10-22(11-13-23)21-8-4-3-5-9-21/h3-5,8-14,16,20H,2,6-7,15,17-19H2,1H3,(H,27,30)
• InChIKey: ACYOZIXKGXDZDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.836195
• LogD (pH = 7.4): 3.2530873
• Log P: 3.4834046
• Molar Refractivity: 121.8793 cm^3
• Polarizability: 47.854675 Å^3
• Polar Surface Area: 50.16 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: 3.59
• LOG S: -5.71
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6