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

• ChemBase ID: 599054
• Molecular Formular: C24H27ClN2O3
• Molecular Mass: 426.93578
• Monoisotopic Mass: 426.17102041
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NC(c3ccc(cc3)Cl)C)ccc2)CC1)C1CC1
• Canonical SMILES: Clc1ccc(cc1)C(NC(=O)c1cccc(c1)OC1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C24H27ClN2O3/c1-16(17-7-9-20(25)10-8-17)26-23(28)19-3-2-4-22(15-19)30-21-11-13-27(14-12-21)24(29)18-5-6-18/h2-4,7-10,15-16,18,21H,5-6,11-14H2,1H3,(H,26,28)
• InChIKey: VTCMBYFUSOQRMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.665325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6684802
• LogD (pH = 7.4): 3.6684804
• Log P: 3.6684804
• Molar Refractivity: 117.454 cm^3
• Polarizability: 45.305294 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: 3.06
• LOG S: -6.29
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6