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

• ChemBase ID: 372371
• Molecular Formular: C27H31ClN4O2
• Molecular Mass: 479.01364
• Monoisotopic Mass: 478.21355393
• SMILES: C(=O)(N(C(Cc1c(C)cccc1)C1CCN(C(=O)c2ccc(cc2)Cl)CC1)C)Cn1nccc1
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1CCC(CC1)C(N(C(=O)Cn1cccn1)C)Cc1ccccc1C
• InChI: InChI=1S/C27H31ClN4O2/c1-20-6-3-4-7-23(20)18-25(30(2)26(33)19-32-15-5-14-29-32)21-12-16-31(17-13-21)27(34)22-8-10-24(28)11-9-22/h3-11,14-15,21,25H,12-13,16-19H2,1-2H3
• InChIKey: OMMMHRCYPKKRDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.278229
• LogD (pH = 7.4): 4.2783403
• Log P: 4.278342
• Molar Refractivity: 146.7562 cm^3
• Polarizability: 51.684525 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.0
• LOG S: -5.68
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 7