methyl 1-(2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperidine-4-carboxylate

• ChemBase ID: 852059
• Molecular Formular: C20H25ClFN3O4
• Molecular Mass: 425.8816032
• Monoisotopic Mass: 425.1517622
• SMILES: N1(C(CC(=O)N2CCC(C(=O)OC)CC2)C(=O)NCC1)Cc1c(F)cccc1Cl
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C20H25ClFN3O4/c1-29-20(28)13-5-8-24(9-6-13)18(26)11-17-19(27)23-7-10-25(17)12-14-15(21)3-2-4-16(14)22/h2-4,13,17H,5-12H2,1H3,(H,23,27)
• InChIKey: AZLZHRNGXLCTOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperidine-4-carboxylate
• Synonyms: methyl 1-{[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]acetyl}-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.726252
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0725095
• LogD (pH = 7.4): 1.1695514
• Log P: 1.1709476
• Molar Refractivity: 105.7523 cm^3
• Polarizability: 41.03567 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: 1.88
• LOG S: -2.11
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5