(3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase ID: 501741
• Molecular Formular: C21H26F2N4O
• Molecular Mass: 388.4541464
• Monoisotopic Mass: 388.20746791
• SMILES: N1(c2ncccc2)CCN([C@H]2[C@@H](CN(CC2)Cc2cc(c(cc2)F)F)O)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccn1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H26F2N4O/c22-17-5-4-16(13-18(17)23)14-25-8-6-19(20(28)15-25)26-9-11-27(12-10-26)21-3-1-2-7-24-21/h1-5,7,13,19-20,28H,6,8-12,14-15H2/t19-,20-/m1/s1
• InChIKey: LFRUXWFWGZRUIL-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[(3,4-difluorophenyl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-1-(3,4-difluorobenzyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223226
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4524255
• LogD (pH = 7.4): 1.7657365
• Log P: 2.6515827
• Molar Refractivity: 106.2869 cm^3
• Polarizability: 40.123207 Å^3
• Polar Surface Area: 42.84 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: 2.18
• LOG S: -3.24
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 4