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

• ChemBase ID: 582228
• Molecular Formular: C25H31ClN2O3
• Molecular Mass: 442.97824
• Monoisotopic Mass: 442.20232054
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3c(OC)cccc3)CC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C25H31ClN2O3/c1-30-23-9-5-2-6-19(23)17-28-14-12-21(13-15-28)31-24-11-10-18(16-22(24)26)25(29)27-20-7-3-4-8-20/h2,5-6,9-11,16,20-21H,3-4,7-8,12-15,17H2,1H3,(H,27,29)
• InChIKey: PQCDUOANICKGOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.789039
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0505593
• LogD (pH = 7.4): 3.8042204
• Log P: 4.4422455
• Molar Refractivity: 124.2412 cm^3
• Polarizability: 48.157166 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.92
• LOG S: -6.09
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6