1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-(2,3,4-trifluorophenyl)ethan-1-one

• ChemBase ID: 845534
• Molecular Formular: C17H22F3N3O2
• Molecular Mass: 357.3706896
• Monoisotopic Mass: 357.16641162
• SMILES: N1(C(=O)Cc2c(c(c(cc2)F)F)F)C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C17H22F3N3O2/c1-21-4-6-22(7-5-21)13-9-23(10-14(13)24)15(25)8-11-2-3-12(18)17(20)16(11)19/h2-3,13-14,24H,4-10H2,1H3/t13-,14-/m0/s1
• InChIKey: MGENJLCBYSOLSI-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-(2,3,4-trifluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-(2,3,4-trifluorophenyl)ethanone
• Synonyms: (3S*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(2,3,4-trifluorophenyl)acetyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.16562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5568365
• LogD (pH = 7.4): 0.19152866
• Log P: 0.8031807
• Molar Refractivity: 87.3633 cm^3
• Polarizability: 33.17221 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.54
• LOG S: -2.65
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 3