3-[(4-cyclopentylpiperazin-1-yl)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one

• ChemBase ID: 763354
• Molecular Formular: C23H35N3O2
• Molecular Mass: 385.5429
• Monoisotopic Mass: 385.27292738
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN1CCN(CC1)C1CCCC1)O
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CN1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H35N3O2/c1-19-6-4-7-20(16-19)17-26-11-5-10-23(28,22(26)27)18-24-12-14-25(15-13-24)21-8-2-3-9-21/h4,6-7,16,21,28H,2-3,5,8-15,17-18H2,1H3
• InChIKey: VKANTPDVYQQCTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-cyclopentylpiperazin-1-yl)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC Traditional name: 3-[(4-cyclopentylpiperazin-1-yl)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• Synonyms: 3-[(4-cyclopentyl-1-piperazinyl)methyl]-3-hydroxy-1-(3-methylbenzyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42845818
• LogD (pH = 7.4): 1.1878225
• Log P: 2.751888
• Molar Refractivity: 113.3487 cm^3
• Polarizability: 44.253456 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -2.47
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5