N-[2-(4-methylpiperazin-1-yl)ethyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 554560
• Molecular Formular: C27H38N4O2
• Molecular Mass: 450.61622
• Monoisotopic Mass: 450.29947648
• SMILES: C(=O)(c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1)NCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCNC(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C27H38N4O2/c1-29-19-21-31(22-20-29)18-14-28-27(32)24-7-9-25(10-8-24)33-26-12-16-30(17-13-26)15-11-23-5-3-2-4-6-23/h2-10,26H,11-22H2,1H3,(H,28,32)
• InChIKey: BWEDBXHFKZLBJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methylpiperazin-1-yl)ethyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[2-(4-methylpiperazin-1-yl)ethyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[2-(4-methyl-1-piperazinyl)ethyl]-4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.046647
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9714117
• LogD (pH = 7.4): 0.46246415
• Log P: 2.7955954
• Molar Refractivity: 135.3842 cm^3
• Polarizability: 52.27359 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.55
• LOG S: -3.21
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 9