N-(5-acetamido-2-methylphenyl)-4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carboxamide

• ChemBase ID: 744318
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)CCCC2)CC1)Nc1cc(NC(=O)C)ccc1C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)NC(=O)N1CCN(CC1)[C@H]1CCCC[C@@H]1O)C
• InChI: InChI=1S/C20H30N4O3/c1-14-7-8-16(21-15(2)25)13-17(14)22-20(27)24-11-9-23(10-12-24)18-5-3-4-6-19(18)26/h7-8,13,18-19,26H,3-6,9-12H2,1-2H3,(H,21,25)(H,22,27)/t18-,19-/m0/s1
• InChIKey: DTGVSDWRTBCPBO-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-acetamido-2-methylphenyl)-4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carboxamide
• IUPAC Traditional name: N-(5-acetamido-2-methylphenyl)-4-[(1S,2S)-2-hydroxycyclohexyl]piperazine-1-carboxamide
• Synonyms: N-[5-(acetylamino)-2-methylphenyl]-4-[(1S*,2S*)-2-hydroxycyclohexyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.230641
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6054755
• LogD (pH = 7.4): 1.1194432
• Log P: 1.6473811
• Molar Refractivity: 107.7211 cm^3
• Polarizability: 40.26183 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: 1.28
• LOG S: -3.02
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 3