2-chloro-N-{1-[1-(3-phenylbutyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 681270
• Molecular Formular: C25H29ClN4O
• Molecular Mass: 436.97696
• Monoisotopic Mass: 436.20298925
• SMILES: c1(n(ncc1)C1CCN(CC1)CCC(c1ccccc1)C)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: CC(c1ccccc1)CCN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C25H29ClN4O/c1-19(20-7-3-2-4-8-20)12-16-29-17-13-21(14-18-29)30-24(11-15-27-30)28-25(31)22-9-5-6-10-23(22)26/h2-11,15,19,21H,12-14,16-18H2,1H3,(H,28,31)
• InChIKey: TXFJKTZILYPGMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 138.5213 cm^3
• Polarizability: 48.43673 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.2100115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5936167
• LogD (pH = 7.4): 2.9370468
• Log P: 4.9578547

供应商提供(Chembridge)

• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 4.01
• LOG S: -6.78