N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 316194
• Molecular Formular: C24H35FN4O2
• Molecular Mass: 430.5587032
• Monoisotopic Mass: 430.2744046
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CCN(CC1)C1CCCC1)Cc1c(F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1F)NCC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H35FN4O2/c25-21-8-4-1-5-19(21)17-29-14-11-26-24(31)22(29)15-23(30)27-16-18-9-12-28(13-10-18)20-6-2-3-7-20/h1,4-5,8,18,20,22H,2-3,6-7,9-17H2,(H,26,31)(H,27,30)
• InChIKey: DMQTYHZLPQQMHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-[(1-cyclopentyl-4-piperidinyl)methyl]-2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.601739
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9068526
• LogD (pH = 7.4): -0.6724337
• Log P: 1.9663309
• Molar Refractivity: 119.5821 cm^3
• Polarizability: 46.418987 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.93
• LOG S: -2.28
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7