N-[(2-chlorophenyl)methyl]-3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzamide

• ChemBase ID: 682372
• Molecular Formular: C23H25ClN2O3
• Molecular Mass: 412.9092
• Monoisotopic Mass: 412.15537035
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCc3c(Cl)cccc3)ccc2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccc1Cl)C1CC1
• InChI: InChI=1S/C23H25ClN2O3/c24-21-7-2-1-4-18(21)15-25-22(27)17-5-3-6-20(14-17)29-19-10-12-26(13-11-19)23(28)16-8-9-16/h1-7,14,16,19H,8-13,15H2,(H,25,27)
• InChIKey: RXPVTNMMNZNKSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzamide
• Synonyms: N-(2-chlorobenzyl)-3-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.505636
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.251905
• LogD (pH = 7.4): 3.2519054
• Log P: 3.2519054
• Molar Refractivity: 113.0352 cm^3
• Polarizability: 43.47215 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.75
• LOG S: -5.7
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6