2-chloro-N-{1-[1-(cyclohexylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 604170
• Molecular Formular: C22H29ClN4O
• Molecular Mass: 400.94486
• Monoisotopic Mass: 400.20298925
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1CCCCC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1ccnn1C1CCN(CC1)CC1CCCCC1
• InChI: InChI=1S/C22H29ClN4O/c23-20-9-5-4-8-19(20)22(28)25-21-10-13-24-27(21)18-11-14-26(15-12-18)16-17-6-2-1-3-7-17/h4-5,8-10,13,17-18H,1-3,6-7,11-12,14-16H2,(H,25,28)
• InChIKey: IYMPZNNFGYWRMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{1-[1-(cyclohexylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC Traditional name: 2-chloro-N-{2-[1-(cyclohexylmethyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• Synonyms: 2-chloro-N-{1-[1-(cyclohexylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.210179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.87215865
• LogD (pH = 7.4): 1.8210366
• Log P: 4.327416
• Molar Refractivity: 125.7491 cm^3
• Polarizability: 43.715195 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.62
• LOG S: -6.01
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5