[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)(2-phenyl-1-{1-[3-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}ethyl)amine

• ChemBase ID: 365768
• Molecular Formular: C30H36N6O
• Molecular Mass: 496.64644
• Monoisotopic Mass: 496.2950598
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(C(=O)c2cc(n3nccc3)ccc2)CC1)Cc1ccccc1)C
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1cccc(c1)n1cccn1)Cc1ccccc1)Cc1cn(nc1C)C
• InChI: InChI=1S/C30H36N6O/c1-23-27(22-34(3)32-23)21-33(2)29(19-24-9-5-4-6-10-24)25-13-17-35(18-14-25)30(37)26-11-7-12-28(20-26)36-16-8-15-31-36/h4-12,15-16,20,22,25,29H,13-14,17-19,21H2,1-3H3
• InChIKey: TWMHRMPGZGGZGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.84456915
• LogD (pH = 7.4): 2.207402
• Log P: 4.2010684
• Molar Refractivity: 160.7059 cm^3
• Polarizability: 57.067528 Å^3
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.81
• LOG S: -6.15
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 8