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

• ChemBase ID: 408123
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)CCCC2)CC1)Nc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1CCN(CC1)[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C18H24N4O2/c19-13-14-4-3-5-15(12-14)20-18(24)22-10-8-21(9-11-22)16-6-1-2-7-17(16)23/h3-5,12,16-17,23H,1-2,6-11H2,(H,20,24)/t16-,17-/m0/s1
• InChIKey: PASQDZKELQYQGE-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.033555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.48801872
• LogD (pH = 7.4): 1.2337135
• Log P: 1.7523454
• Molar Refractivity: 93.5385 cm^3
• Polarizability: 35.44063 Å^3
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.52
• LOG S: -3.16
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 2