4-{[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]oxy}-3-chloro-N-cyclopentylbenzamide

• ChemBase ID: 551274
• Molecular Formular: C24H34ClN3O3
• Molecular Mass: 447.99806
• Monoisotopic Mass: 447.22886964
• SMILES: N1(C(=O)C)CCC(N2CCC(Oc3c(cc(C(=O)NC4CCCC4)cc3)Cl)CC2)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C24H34ClN3O3/c1-17(29)27-12-8-20(9-13-27)28-14-10-21(11-15-28)31-23-7-6-18(16-22(23)25)24(30)26-19-4-2-3-5-19/h6-7,16,19-21H,2-5,8-15H2,1H3,(H,26,30)
• InChIKey: QVSHFMIKVGYQBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]oxy}-3-chloro-N-cyclopentylbenzamide
• IUPAC Traditional name: 4-{[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]oxy}-3-chloro-N-cyclopentylbenzamide
• Synonyms: 4-[(1'-acetyl-1,4'-bipiperidin-4-yl)oxy]-3-chloro-N-cyclopentylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.789039
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.96095556
• LogD (pH = 7.4): 0.712834
• Log P: 2.129144
• Molar Refractivity: 122.8877 cm^3
• Polarizability: 47.5964 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.78
• LOG S: -4.74
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5