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

• ChemBase ID: 625062
• Molecular Formular: C25H30N4O
• Molecular Mass: 402.5319
• Monoisotopic Mass: 402.2419616
• SMILES: c1(cn(nc1)CC)CN1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H30N4O/c1-2-29-19-21(16-27-29)18-28-14-6-7-20(17-28)15-26-25(30)24-12-10-23(11-13-24)22-8-4-3-5-9-22/h3-5,8-13,16,19-20H,2,6-7,14-15,17-18H2,1H3,(H,26,30)
• InChIKey: NHQQJDALRVCDPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1815941
• LogD (pH = 7.4): 2.9531238
• Log P: 3.7328923
• Molar Refractivity: 133.6042 cm^3
• Polarizability: 47.8469 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: 3.86
• LOG S: -5.8
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6