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

• ChemBase ID: 703251
• Molecular Formular: C23H31ClN4O2
• Molecular Mass: 430.97084
• Monoisotopic Mass: 430.21355393
• SMILES: c1(cn(nc1)CC)CN1CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H31ClN4O2/c1-2-28-16-17(14-25-28)15-27-11-9-20(10-12-27)30-22-8-7-18(13-21(22)24)23(29)26-19-5-3-4-6-19/h7-8,13-14,16,19-20H,2-6,9-12,15H2,1H3,(H,26,29)
• InChIKey: FVXQCULWNIEIPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-cyclopentyl-4-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC Traditional name: 3-chloro-N-cyclopentyl-4-({1-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• Synonyms: 3-chloro-N-cyclopentyl-4-({1-[(1-ethyl-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): 1.2752334
• LogD (pH = 7.4): 2.9575467
• Log P: 3.3845847
• Molar Refractivity: 131.43 cm^3
• Polarizability: 46.059326 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: 3.64
• LOG S: -6.07
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6