3-chloro-N-cyclopentyl-4-{[1-(3-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 697798
• Molecular Formular: C22H27ClN4O3
• Molecular Mass: 430.92778
• Monoisotopic Mass: 430.17716842
• SMILES: c1(C(=O)N2CCC(Oc3c(cc(C(=O)NC4CCCC4)cc3)Cl)CC2)c(n[nH]c1)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)C(=O)c1c[nH]nc1C)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H27ClN4O3/c1-14-18(13-24-26-14)22(29)27-10-8-17(9-11-27)30-20-7-6-15(12-19(20)23)21(28)25-16-4-2-3-5-16/h6-7,12-13,16-17H,2-5,8-11H2,1H3,(H,24,26)(H,25,28)
• InChIKey: BANYVSQNVRTRCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.733147
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3918645
• LogD (pH = 7.4): 2.392044
• Log P: 2.3920665
• Molar Refractivity: 116.386 cm^3
• Polarizability: 43.74359 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.64
• LOG S: -6.8
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5