N-[4-(4-{[(1-benzyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide

• ChemBase ID: 747631
• Molecular Formular: C31H35N5O
• Molecular Mass: 493.6425
• Monoisotopic Mass: 493.28416077
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(NCc3cn(nc3)Cc3ccccc3)CC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C31H35N5O/c1-23-8-13-30(24(2)18-23)31(37)34-28-9-11-29(12-10-28)35-16-14-27(15-17-35)32-19-26-20-33-36(22-26)21-25-6-4-3-5-7-25/h3-13,18,20,22,27,32H,14-17,19,21H2,1-2H3,(H,34,37)
• InChIKey: QHGTUYKSYLMFNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[(1-benzyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide
• IUPAC Traditional name: N-[4-(4-{[(1-benzylpyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide
• Synonyms: N-[4-(4-{[(1-benzyl-1H-pyrazol-4-yl)methyl]amino}-1-piperidinyl)phenyl]-2,4-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.943507
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6112485
• LogD (pH = 7.4): 3.9600575
• Log P: 5.7205815
• Molar Refractivity: 164.3875 cm^3
• Polarizability: 57.236248 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.74
• LOG S: -7.9
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 8