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

• ChemBase ID: 862000
• Molecular Formular: C24H37N3O2
• Molecular Mass: 399.56948
• Monoisotopic Mass: 399.28857744
• SMILES: C1(C(=O)N(CCCc2ccccc2)CCC1)(CN1CCN(CC1)C1CCCC1)O
• Canonical SMILES: O=C1N(CCCc2ccccc2)CCCC1(O)CN1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H37N3O2/c28-23-24(29,20-25-16-18-26(19-17-25)22-11-4-5-12-22)13-7-15-27(23)14-6-10-21-8-2-1-3-9-21/h1-3,8-9,22,29H,4-7,10-20H2
• InChIKey: VFKLWSJDAPCXTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.443307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20604722
• LogD (pH = 7.4): 1.4122492
• Log P: 2.9716964
• Molar Refractivity: 117.6635 cm^3
• Polarizability: 46.177544 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -2.69
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 7