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

• ChemBase ID: 599121
• Molecular Formular: C24H27ClN4O
• Molecular Mass: 422.95038
• Monoisotopic Mass: 422.18733918
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCc1ccccc1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C24H27ClN4O/c25-22-11-5-4-10-21(22)24(30)27-23-12-15-26-29(23)20-13-17-28(18-14-20)16-6-9-19-7-2-1-3-8-19/h1-5,7-8,10-12,15,20H,6,9,13-14,16-18H2,(H,27,30)
• InChIKey: JTAYMTDXRLYBNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.209985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.371558
• LogD (pH = 7.4): 2.8452702
• Log P: 4.6708355
• Molar Refractivity: 133.9727 cm^3
• Polarizability: 46.59513 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.44
• LOG S: -6.48
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7