4-[(1S,2S)-2-hydroxycyclohexyl]-N-[4-(methylsulfanyl)phenyl]piperazine-1-carboxamide

• ChemBase ID: 787657
• Molecular Formular: C18H27N3O2S
• Molecular Mass: 349.49088
• Monoisotopic Mass: 349.18239812
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)CCCC2)CC1)Nc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N1CCN(CC1)[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C18H27N3O2S/c1-24-15-8-6-14(7-9-15)19-18(23)21-12-10-20(11-13-21)16-4-2-3-5-17(16)22/h6-9,16-17,22H,2-5,10-13H2,1H3,(H,19,23)/t16-,17-/m0/s1
• InChIKey: VFBQYFKJECGHAQ-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.422959
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.27191323
• LogD (pH = 7.4): 1.996756
• Log P: 2.5244665
• Molar Refractivity: 100.5758 cm^3
• Polarizability: 38.488567 Å^3
• Polar Surface Area: 55.81 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: 1.8
• LOG S: -3.29
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 3