(2R,6S)-4-[1-(2,3-difluoro-4-methoxybenzoyl)piperidin-4-yl]-2,6-dimethylmorpholine

• ChemBase ID: 708979
• Molecular Formular: C19H26F2N2O3
• Molecular Mass: 368.4181464
• Monoisotopic Mass: 368.19114914
• SMILES: c1(C(=O)N2CCC(N3C[C@H](O[C@H](C3)C)C)CC2)c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)N1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H26F2N2O3/c1-12-10-23(11-13(2)26-12)14-6-8-22(9-7-14)19(24)15-4-5-16(25-3)18(21)17(15)20/h4-5,12-14H,6-11H2,1-3H3/t12-,13+
• InChIKey: ITBXETSSJDYTJF-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-4-[1-(2,3-difluoro-4-methoxybenzoyl)piperidin-4-yl]-2,6-dimethylmorpholine
• IUPAC Traditional name: (2R,6S)-4-[1-(2,3-difluoro-4-methoxybenzoyl)piperidin-4-yl]-2,6-dimethylmorpholine
• Synonyms: (2R*,6S*)-4-[1-(2,3-difluoro-4-methoxybenzoyl)-4-piperidinyl]-2,6-dimethylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3798934
• LogD (pH = 7.4): 1.3781759
• Log P: 2.0404265
• Molar Refractivity: 95.189 cm^3
• Polarizability: 36.11788 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.68
• LOG S: -3.32
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3