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

• ChemBase ID: 591115
• Molecular Formular: C27H35N5O2
• Molecular Mass: 461.5991
• Monoisotopic Mass: 461.27907539
• SMILES: n1[nH]c(c(c1C)CCNC1CCN(c2ccc(NC(=O)Cc3ccc(cc3)OC)cc2)CC1)C
• Canonical SMILES: COc1ccc(cc1)CC(=O)Nc1ccc(cc1)N1CCC(CC1)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C27H35N5O2/c1-19-26(20(2)31-30-19)12-15-28-22-13-16-32(17-14-22)24-8-6-23(7-9-24)29-27(33)18-21-4-10-25(34-3)11-5-21/h4-11,22,28H,12-18H2,1-3H3,(H,29,33)(H,30,31)
• InChIKey: PCSOABARSDTJKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.427489
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.061593972
• LogD (pH = 7.4): 0.7749166
• Log P: 3.2876766
• Molar Refractivity: 139.4873 cm^3
• Polarizability: 51.995335 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.54
• LOG S: -6.1
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 8