N-[4-(4-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide

• ChemBase ID: 827052
• Molecular Formular: C27H35N5O
• Molecular Mass: 445.5997
• Monoisotopic Mass: 445.28416077
• SMILES: c1(c(nn(c1)C)C)CN(C1CCN(c2ccc(NC(=O)c3c(cc(cc3)C)C)cc2)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1C)C)Cc1cn(nc1C)C
• InChI: InChI=1S/C27H35N5O/c1-19-6-11-26(20(2)16-19)27(33)28-23-7-9-25(10-8-23)32-14-12-24(13-15-32)30(4)17-22-18-31(5)29-21(22)3/h6-11,16,18,24H,12-15,17H2,1-5H3,(H,28,33)
• InChIKey: WRUYQKUMVFUHPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide
• IUPAC Traditional name: N-[4-(4-{[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide
• Synonyms: N-(4-{4-[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]-1-piperidinyl}phenyl)-2,4-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.943506
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4341059
• LogD (pH = 7.4): 3.1208801
• Log P: 4.5105267
• Molar Refractivity: 149.6611 cm^3
• Polarizability: 51.226772 Å^3
• Polar Surface Area: 53.4 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: 3.65
• LOG S: -6.49
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6