methyl 1-{2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl}piperidine-4-carboxylate

• ChemBase ID: 500610
• Molecular Formular: C24H29N3O4
• Molecular Mass: 423.50476
• Monoisotopic Mass: 423.21580642
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2
• InChI: InChI=1S/C24H29N3O4/c1-31-24(30)18-9-12-26(13-10-18)22(28)15-21-23(29)25-11-14-27(21)16-19-7-4-6-17-5-2-3-8-20(17)19/h2-8,18,21H,9-16H2,1H3,(H,25,29)
• InChIKey: DCMLJDVPKCDXJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl}piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-{2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl}piperidine-4-carboxylate
• Synonyms: methyl 1-{[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetyl}-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186441
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17103992
• LogD (pH = 7.4): 1.2443285
• Log P: 1.4136777
• Molar Refractivity: 117.1813 cm^3
• Polarizability: 46.85733 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.19
• LOG S: -2.06
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5