N-[(1R,3S)-3-[(4-chlorophenyl)carbamoyl]cyclopentyl]-4-methylpiperazine-1-carboxamide

• ChemBase ID: 816620
• Molecular Formular: C18H25ClN4O2
• Molecular Mass: 364.8697
• Monoisotopic Mass: 364.16660374
• SMILES: C(=O)(N1CCN(CC1)C)N[C@H]1C[C@@H](C(=O)Nc2ccc(Cl)cc2)CC1
• Canonical SMILES: CN1CCN(CC1)C(=O)N[C@@H]1CC[C@@H](C1)C(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C18H25ClN4O2/c1-22-8-10-23(11-9-22)18(25)21-16-5-2-13(12-16)17(24)20-15-6-3-14(19)4-7-15/h3-4,6-7,13,16H,2,5,8-12H2,1H3,(H,20,24)(H,21,25)/t13-,16+/m0/s1
• InChIKey: MRVNHHKUCILEPN-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3S)-3-[(4-chlorophenyl)carbamoyl]cyclopentyl]-4-methylpiperazine-1-carboxamide
• IUPAC Traditional name: N-[(1R,3S)-3-[(4-chlorophenyl)carbamoyl]cyclopentyl]-4-methylpiperazine-1-carboxamide
• Synonyms: N-((1R*,3S*)-3-{[(4-chlorophenyl)amino]carbonyl}cyclopentyl)-4-methyl-1-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.911287
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.24041001
• LogD (pH = 7.4): 1.61844
• Log P: 1.7701069
• Molar Refractivity: 99.618 cm^3
• Polarizability: 37.92564 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.2
• LOG S: -3.74
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 3