N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pentanamide

• ChemBase ID: 497705
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: N(Cc1c(OC)cccc1)(C1CC1)C(=O)CCC(N1CCN(CC1)C)C
• Canonical SMILES: COc1ccccc1CN(C(=O)CCC(N1CCN(CC1)C)C)C1CC1
• InChI: InChI=1S/C21H33N3O2/c1-17(23-14-12-22(2)13-15-23)8-11-21(25)24(19-9-10-19)16-18-6-4-5-7-20(18)26-3/h4-7,17,19H,8-16H2,1-3H3
• InChIKey: YDEMLMBRMZXXKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pentanamide
• IUPAC Traditional name: N-cyclopropyl-N-[(2-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pentanamide
• Synonyms: N-cyclopropyl-N-(2-methoxybenzyl)-4-(4-methylpiperazin-1-yl)pentanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.933144
• LogD (pH = 7.4): 0.75704306
• Log P: 2.1302972
• Molar Refractivity: 105.8986 cm^3
• Polarizability: 41.43316 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.4
• LOG S: -3.02
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8