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

• ChemBase ID: 552677
• Molecular Formular: C22H27ClN4O3
• Molecular Mass: 430.92778
• Monoisotopic Mass: 430.17716842
• SMILES: C(=O)(N1CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1)Cn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1)Cn1cccn1
• InChI: InChI=1S/C22H27ClN4O3/c23-19-14-16(22(29)25-17-4-1-2-5-17)6-7-20(19)30-18-8-12-26(13-9-18)21(28)15-27-11-3-10-24-27/h3,6-7,10-11,14,17-18H,1-2,4-5,8-9,12-13,15H2,(H,25,29)
• InChIKey: OVOWTNVRQSRQOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.789038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2046602
• LogD (pH = 7.4): 2.2047713
• Log P: 2.2047727
• Molar Refractivity: 125.8389 cm^3
• Polarizability: 44.02431 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.54
• LOG S: -5.91
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6