2-(3,5-difluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 443950
• Molecular Formular: C19H26F2N2O3
• Molecular Mass: 368.4181464
• Monoisotopic Mass: 368.19114914
• SMILES: N1(C(=O)Cc2cc(cc(c2)F)F)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C19H26F2N2O3/c20-16-5-13(6-17(21)8-16)7-19(26)23-10-14(15(11-23)12-24)9-22-3-1-18(25)2-4-22/h5-6,8,14-15,18,24-25H,1-4,7,9-12H2/t14-,15-/m1/s1
• InChIKey: IHCMZRHXLJQINR-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-difluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3,5-difluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethanone
• Synonyms: 1-{[(3R*,4R*)-1-[(3,5-difluorophenyl)acetyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.981174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1952808
• LogD (pH = 7.4): -1.5297438
• Log P: -0.09088704
• Molar Refractivity: 95.0091 cm^3
• Polarizability: 36.200817 Å^3
• Polar Surface Area: 64.01 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: -0.04
• LOG S: -3.16
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5