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

• ChemBase ID: 746620
• Molecular Formular: C20H31N3O4
• Molecular Mass: 377.47784
• Monoisotopic Mass: 377.23145649
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)CCCC2)CC1)Nc1cc(OCCOC)ccc1
• Canonical SMILES: COCCOc1cccc(c1)NC(=O)N1CCN(CC1)[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C20H31N3O4/c1-26-13-14-27-17-6-4-5-16(15-17)21-20(25)23-11-9-22(10-12-23)18-7-2-3-8-19(18)24/h4-6,15,18-19,24H,2-3,7-14H2,1H3,(H,21,25)/t18-,19-/m0/s1
• InChIKey: FYVGVBONGXPCNJ-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.979093
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.55264854
• LogD (pH = 7.4): 1.1700855
• Log P: 1.6916025
• Molar Refractivity: 105.3236 cm^3
• Polarizability: 40.514076 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.49
• LOG S: -3.23
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 6