(3R,4R)-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol

• ChemBase ID: 693627
• Molecular Formular: C24H33FN4O
• Molecular Mass: 412.5434232
• Monoisotopic Mass: 412.26383992
• SMILES: N1(C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)C1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)C1CCN(CC1)c1ccc(cc1)F)CCc1ccccn1
• InChI: InChI=1S/C24H33FN4O/c1-27(14-9-20-4-2-3-13-26-20)23-12-17-29(18-24(23)30)22-10-15-28(16-11-22)21-7-5-19(25)6-8-21/h2-8,13,22-24,30H,9-12,14-18H2,1H3/t23-,24-/m1/s1
• InChIKey: GNDZJMCTOLJAEK-DNQXCXABSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[1-(4-fluorophenyl)piperidin-4-yl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• Synonyms: (3R*,4R*)-1'-(4-fluorophenyl)-4-{methyl[2-(2-pyridinyl)ethyl]amino}-1,4'-bipiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224217
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4776134
• LogD (pH = 7.4): 0.1080697
• Log P: 2.4125946
• Molar Refractivity: 119.3352 cm^3
• Polarizability: 45.89219 Å^3
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -3.67
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 6