1-(cyclohexylmethyl)-5-[4-(4-hydroxyphenyl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase ID: 752803
• Molecular Formular: C23H33N3O3
• Molecular Mass: 399.52642
• Monoisotopic Mass: 399.25219193
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(c3ccc(cc3)O)CC2)C1)CC1CCCCC1
• Canonical SMILES: Oc1ccc(cc1)N1CCN(CC1)C(=O)C1CCC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C23H33N3O3/c27-21-9-7-20(8-10-21)24-12-14-25(15-13-24)23(29)19-6-11-22(28)26(17-19)16-18-4-2-1-3-5-18/h7-10,18-19,27H,1-6,11-17H2
• InChIKey: DJTNUBFJIHLBND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-5-[4-(4-hydroxyphenyl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC Traditional name: 1-(cyclohexylmethyl)-5-[4-(4-hydroxyphenyl)piperazine-1-carbonyl]piperidin-2-one
• Synonyms: 1-(cyclohexylmethyl)-5-{[4-(4-hydroxyphenyl)-1-piperazinyl]carbonyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.298346
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6269248
• LogD (pH = 7.4): 2.6556954
• Log P: 2.6566546
• Molar Refractivity: 113.7316 cm^3
• Polarizability: 43.614105 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.18
• LOG S: -3.81
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 4