N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-4-methylpiperazine-2-carboxamide

• ChemBase ID: 792069
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: C1(C(=O)NCC2(c3ccc(cc3)OC)CCCC2)NCCN(C1)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)C1NCCN(C1)C
• InChI: InChI=1S/C19H29N3O2/c1-22-12-11-20-17(13-22)18(23)21-14-19(9-3-4-10-19)15-5-7-16(24-2)8-6-15/h5-8,17,20H,3-4,9-14H2,1-2H3,(H,21,23)
• InChIKey: HESULOLTBUVAIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-4-methylpiperazine-2-carboxamide
• IUPAC Traditional name: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-4-methylpiperazine-2-carboxamide
• Synonyms: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-4-methyl-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.562974
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1240557
• LogD (pH = 7.4): 0.6025886
• Log P: 1.7847623
• Molar Refractivity: 95.3926 cm^3
• Polarizability: 37.74743 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.53
• LOG S: -1.13
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4