3-chloro-N-cyclopentyl-4-[(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]benzamide

• ChemBase ID: 472007
• Molecular Formular: C24H33ClN4O2
• Molecular Mass: 444.99742
• Monoisotopic Mass: 444.229204
• SMILES: n1(ncc(c1)CN1CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1)C(C)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)Cc1cnn(c1)C(C)C)C(=O)NC1CCCC1
• InChI: InChI=1S/C24H33ClN4O2/c1-17(2)29-16-18(14-26-29)15-28-11-9-21(10-12-28)31-23-8-7-19(13-22(23)25)24(30)27-20-5-3-4-6-20/h7-8,13-14,16-17,20-21H,3-6,9-12,15H2,1-2H3,(H,27,30)
• InChIKey: FKGHLQAQWYEVGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-cyclopentyl-4-[(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]benzamide
• IUPAC Traditional name: 3-chloro-N-cyclopentyl-4-({1-[(1-isopropylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• Synonyms: 3-chloro-N-cyclopentyl-4-({1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}oxy)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.789039
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7519926
• LogD (pH = 7.4): 3.4124887
• Log P: 3.8011596
• Molar Refractivity: 135.8488 cm^3
• Polarizability: 47.897793 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.95
• LOG S: -6.57
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6