3-chloro-N-cyclopentyl-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 511633
• Molecular Formular: C23H28ClN3O2
• Molecular Mass: 413.94032
• Monoisotopic Mass: 413.18700483
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3ncccc3)CC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)Cc1ccccn1)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H28ClN3O2/c24-21-15-17(23(28)26-18-5-1-2-6-18)8-9-22(21)29-20-10-13-27(14-11-20)16-19-7-3-4-12-25-19/h3-4,7-9,12,15,18,20H,1-2,5-6,10-11,13-14,16H2,(H,26,28)
• InChIKey: SDEAJUZQOSBDRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-cyclopentyl-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: 3-chloro-N-cyclopentyl-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: 3-chloro-N-cyclopentyl-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.789039
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8882871
• LogD (pH = 7.4): 3.2973015
• Log P: 3.4637163
• Molar Refractivity: 115.0989 cm^3
• Polarizability: 44.74216 Å^3
• Polar Surface Area: 54.46 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: 3.5
• LOG S: -5.66
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6