N-[(2-chlorophenyl)methyl]-3-[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 729070
• Molecular Formular: C22H29ClN4O2
• Molecular Mass: 416.94426
• Monoisotopic Mass: 416.19790387
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3c(Cl)cccc3)CCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C22H29ClN4O2/c1-3-19-15(2)21(26-25-19)22(29)27-12-6-7-16(14-27)10-11-20(28)24-13-17-8-4-5-9-18(17)23/h4-5,8-9,16H,3,6-7,10-14H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: NGBSRRNGYSCAQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-[1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(2-chlorobenzyl)-3-{1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.710506
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3701227
• LogD (pH = 7.4): 3.3702145
• Log P: 3.3702366
• Molar Refractivity: 116.3716 cm^3
• Polarizability: 43.875904 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.04
• LOG S: -5.88
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6