1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one

• ChemBase ID: 344414
• Molecular Formular: C20H28FN3O2
• Molecular Mass: 361.4536232
• Monoisotopic Mass: 361.21655537
• SMILES: N1(C(=O)C=C(C)C)C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: CC(=CC(=O)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C20H28FN3O2/c1-15(2)13-20(26)24-8-7-18(19(25)14-24)23-11-9-22(10-12-23)17-6-4-3-5-16(17)21/h3-6,13,18-19,25H,7-12,14H2,1-2H3/t18-,19-/m1/s1
• InChIKey: SIMCYBDWKOEGCM-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one
• IUPAC Traditional name: 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-methylbut-2-en-1-one
• Synonyms: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(3-methyl-2-butenoyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.204281
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16767819
• LogD (pH = 7.4): 1.740931
• Log P: 2.0208063
• Molar Refractivity: 102.1757 cm^3
• Polarizability: 38.57071 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: 3
• H Donor: 1
• Log P: 2.38
• LOG S: -3.67
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 3