N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 500012
• Molecular Formular: C17H21ClN4O
• Molecular Mass: 332.82784
• Monoisotopic Mass: 332.14038899
• SMILES: c1(C(=O)NC2CN(Cc3ccc(Cl)cc3)CCC2)n(ncc1)C
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)c1ccnn1C
• InChI: InChI=1S/C17H21ClN4O/c1-21-16(8-9-19-21)17(23)20-15-3-2-10-22(12-15)11-13-4-6-14(18)7-5-13/h4-9,15H,2-3,10-12H2,1H3,(H,20,23)
• InChIKey: NBSJQUQPGMBKNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.534022
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.66532713
• LogD (pH = 7.4): 2.0524154
• Log P: 2.2081501
• Molar Refractivity: 103.4617 cm^3
• Polarizability: 35.047836 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -3.94
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4