(2R,6S)-4-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-2,6-dimethylmorpholine

• ChemBase ID: 598146
• Molecular Formular: C19H27ClN2O5S
• Molecular Mass: 430.94608
• Monoisotopic Mass: 430.13292065
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N3C[C@@H](O[C@@H](C3)C)C)cc2)Cl)CC1)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H27ClN2O5S/c1-13-11-21(12-14(2)26-13)19(23)15-4-5-18(17(20)10-15)27-16-6-8-22(9-7-16)28(3,24)25/h4-5,10,13-14,16H,6-9,11-12H2,1-3H3/t13-,14+
• InChIKey: YEDHYCMQEUSFRZ-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-4-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-2,6-dimethylmorpholine
• IUPAC Traditional name: (2R,6S)-4-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-2,6-dimethylmorpholine
• Synonyms: (2R*,6S*)-4-(3-chloro-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-2,6-dimethylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0810003
• LogD (pH = 7.4): 1.0810006
• Log P: 1.0810006
• Molar Refractivity: 107.4332 cm^3
• Polarizability: 42.48189 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.81
• LOG S: -3.99
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 3