N-(3-acetamido-4-fluorophenyl)-4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carboxamide

• ChemBase ID: 473894
• Molecular Formular: C19H27FN4O3
• Molecular Mass: 378.4410832
• Monoisotopic Mass: 378.20671896
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)CCCC2)CC1)Nc1cc(NC(=O)C)c(cc1)F
• Canonical SMILES: CC(=O)Nc1cc(ccc1F)NC(=O)N1CCN(CC1)[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C19H27FN4O3/c1-13(25)21-16-12-14(6-7-15(16)20)22-19(27)24-10-8-23(9-11-24)17-4-2-3-5-18(17)26/h6-7,12,17-18,26H,2-5,8-11H2,1H3,(H,21,25)(H,22,27)/t17-,18-/m0/s1
• InChIKey: HXOKOXIRIQWPOK-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetamido-4-fluorophenyl)-4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carboxamide
• IUPAC Traditional name: N-(3-acetamido-4-fluorophenyl)-4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carboxamide
• Synonyms: N-[3-(acetylamino)-4-fluorophenyl]-4-[(1S*,2S*)-2-hydroxycyclohexyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.914224
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.97326213
• LogD (pH = 7.4): 0.75090575
• Log P: 1.2766616
• Molar Refractivity: 102.8963 cm^3
• Polarizability: 38.211567 Å^3
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.74
• LOG S: -2.59
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 3