N-methyl-N-[2-(2-methylphenyl)-1-{1-[2-(piperidin-1-yl)acetyl]piperidin-4-yl}ethyl]-2-(1H-pyrazol-1-yl)acetamide

• ChemBase ID: 320400
• Molecular Formular: C27H39N5O2
• Molecular Mass: 465.63086
• Monoisotopic Mass: 465.31037551
• SMILES: C(=O)(N(C(Cc1c(C)cccc1)C1CCN(C(=O)CN2CCCCC2)CC1)C)Cn1nccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)CN1CCCCC1)Cc1ccccc1C)C)Cn1cccn1
• InChI: InChI=1S/C27H39N5O2/c1-22-9-4-5-10-24(22)19-25(29(2)26(33)21-32-16-8-13-28-32)23-11-17-31(18-12-23)27(34)20-30-14-6-3-7-15-30/h4-5,8-10,13,16,23,25H,3,6-7,11-12,14-15,17-21H2,1-2H3
• InChIKey: PDAJOWVGPWNETI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(2-methylphenyl)-1-{1-[2-(piperidin-1-yl)acetyl]piperidin-4-yl}ethyl]-2-(1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-methyl-N-[2-(2-methylphenyl)-1-{1-[2-(piperidin-1-yl)acetyl]piperidin-4-yl}ethyl]-2-(pyrazol-1-yl)acetamide
• Synonyms: N-methyl-N-{2-(2-methylphenyl)-1-[1-(1-piperidinylacetyl)-4-piperidinyl]ethyl}-2-(1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1539409
• LogD (pH = 7.4): 1.9102782
• Log P: 2.5619874
• Molar Refractivity: 146.8519 cm^3
• Polarizability: 52.287033 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.41
• LOG S: -2.82
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 8