3-chloro-N-cyclopentyl-4-{[1-(furan-3-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 553301
• Molecular Formular: C22H27ClN2O3
• Molecular Mass: 402.91438
• Monoisotopic Mass: 402.17102041
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3cocc3)CC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)Cc1cocc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H27ClN2O3/c23-20-13-17(22(26)24-18-3-1-2-4-18)5-6-21(20)28-19-7-10-25(11-8-19)14-16-9-12-27-15-16/h5-6,9,12-13,15,18-19H,1-4,7-8,10-11,14H2,(H,24,26)
• InChIKey: JRZLLGSZHOGALC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-cyclopentyl-4-{[1-(furan-3-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: 3-chloro-N-cyclopentyl-4-{[1-(furan-3-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: 3-chloro-N-cyclopentyl-4-{[1-(3-furylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.789039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4508427
• LogD (pH = 7.4): 3.1844947
• Log P: 3.7401621
• Molar Refractivity: 110.2914 cm^3
• Polarizability: 42.517593 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.18
• LOG S: -5.08
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6