4-[(1S,2S)-2-hydroxycyclohexyl]-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperazine-1-carboxamide

• ChemBase ID: 826431
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)CCCC2)CC1)Nc1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1NC(=O)N1CCN(CC1)[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C21H31N3O3/c1-16(2)15-27-20-10-6-3-7-17(20)22-21(26)24-13-11-23(12-14-24)18-8-4-5-9-19(18)25/h3,6-7,10,18-19,25H,1,4-5,8-9,11-15H2,2H3,(H,22,26)/t18-,19-/m0/s1
• InChIKey: XKZBZISMMKHYCE-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2S)-2-hydroxycyclohexyl]-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperazine-1-carboxamide
• IUPAC Traditional name: 4-[(1S,2S)-2-hydroxycyclohexyl]-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperazine-1-carboxamide
• Synonyms: 4-[(1S*,2S*)-2-hydroxycyclohexyl]-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.8588505
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.48694503
• LogD (pH = 7.4): 2.2049422
• Log P: 2.7131891
• Molar Refractivity: 107.7248 cm^3
• Polarizability: 41.407585 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.66
• LOG S: -4.2
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 5