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

• ChemBase ID: 544993
• Molecular Formular: C23H27FN4O2
• Molecular Mass: 410.4844832
• Monoisotopic Mass: 410.21180434
• SMILES: N1(C(=O)/C=C/c2ccncc2)C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C(=O)/C=C/c1ccncc1
• InChI: InChI=1S/C23H27FN4O2/c24-19-3-1-2-4-20(19)26-13-15-27(16-14-26)21-9-12-28(17-22(21)29)23(30)6-5-18-7-10-25-11-8-18/h1-8,10-11,21-22,29H,9,12-17H2/b6-5+/t21-,22-/m1/s1
• InChIKey: FYZIZFIOGKTRGU-QDWIBDRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-(pyridin-4-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-3-(pyridin-4-yl)prop-2-en-1-one
• Synonyms: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-[(2E)-3-(4-pyridinyl)-2-propenoyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.204281
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.20683321
• LogD (pH = 7.4): 1.4944192
• Log P: 1.7762765
• Molar Refractivity: 115.8318 cm^3
• Polarizability: 43.651737 Å^3
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.57
• LOG S: -3.95
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 4