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

• ChemBase ID: 470865
• Molecular Formular: C25H30N4O
• Molecular Mass: 402.5319
• Monoisotopic Mass: 402.2419616
• SMILES: c1(c(nn(c1)C)C)CN1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C25H30N4O/c1-19-24(17-28(2)27-19)18-29-14-6-7-20(16-29)15-26-25(30)23-12-10-22(11-13-23)21-8-4-3-5-9-21/h3-5,8-13,17,20H,6-7,14-16,18H2,1-2H3,(H,26,30)
• InChIKey: AIUFAJBJLXMSFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• IUPAC Traditional name: N-({1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• Synonyms: N-({1-[(1,3-dimethyl-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): 0.73405397
• LogD (pH = 7.4): 2.5012984
• Log P: 3.5074544
• Molar Refractivity: 133.4471 cm^3
• Polarizability: 47.763935 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: 3.55
• LOG S: -5.9
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6