(3R,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 865781
• Molecular Formular: C14H17F2NO4
• Molecular Mass: 301.2858864
• Monoisotopic Mass: 301.11256447
• SMILES: c1(C(=O)N2C[C@@H]([C@H](CC2)CO)O)c(c(ccc1OC)F)F
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1c(OC)ccc(c1F)F
• InChI: InChI=1S/C14H17F2NO4/c1-21-11-3-2-9(15)13(16)12(11)14(20)17-5-4-8(7-18)10(19)6-17/h2-3,8,10,18-19H,4-7H2,1H3/t8-,10+/m1/s1
• InChIKey: JGMJBTHCBYTSPE-SCZZXKLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-4-(hydroxymethyl)piperidin-3-ol
• Synonyms: (3R*,4R*)-1-(2,3-difluoro-6-methoxybenzoyl)-4-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434399
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1442843
• LogD (pH = 7.4): 0.14428426
• Log P: 0.14428431
• Molar Refractivity: 71.6308 cm^3
• Polarizability: 26.821142 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.76
• LOG S: -0.75
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3