N-[4-(4-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]-2-(4-methoxyphenyl)acetamide

• ChemBase ID: 331773
• Molecular Formular: C28H37N5O2
• Molecular Mass: 475.62568
• Monoisotopic Mass: 475.29472545
• SMILES: c1(c(n(nc1C)CC)C)CNC1CCN(c2ccc(NC(=O)Cc3ccc(cc3)OC)cc2)CC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)Nc1ccc(cc1)N1CCC(CC1)NCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C28H37N5O2/c1-5-33-21(3)27(20(2)31-33)19-29-23-14-16-32(17-15-23)25-10-8-24(9-11-25)30-28(34)18-22-6-12-26(35-4)13-7-22/h6-13,23,29H,5,14-19H2,1-4H3,(H,30,34)
• InChIKey: AOKMXCOIXQZIQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]-2-(4-methoxyphenyl)acetamide
• IUPAC Traditional name: N-[4-(4-{[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]-2-(4-methoxyphenyl)acetamide
• Synonyms: N-[4-(4-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-1-piperidinyl)phenyl]-2-(4-methoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.493005
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.34534875
• LogD (pH = 7.4): 1.6293772
• Log P: 3.4794993
• Molar Refractivity: 154.6969 cm^3
• Polarizability: 53.832474 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.25
• LOG S: -6.82
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 7