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

• ChemBase ID: 421147
• Molecular Formular: C21H26F3N3O
• Molecular Mass: 393.4458496
• Monoisotopic Mass: 393.20279713
• SMILES: C(c1cc(CN2C[C@H]([C@@H](CC2)N(CCc2ncccc2)C)O)ccc1)(F)(F)F
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)Cc1cccc(c1)C(F)(F)F)CCc1ccccn1
• InChI: InChI=1S/C21H26F3N3O/c1-26(11-8-18-7-2-3-10-25-18)19-9-12-27(15-20(19)28)14-16-5-4-6-17(13-16)21(22,23)24/h2-7,10,13,19-20,28H,8-9,11-12,14-15H2,1H3/t19-,20-/m1/s1
• InChIKey: ZGZGYFAEQPMLKV-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223992
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7107291
• LogD (pH = 7.4): 1.16144
• Log P: 2.9542878
• Molar Refractivity: 103.7555 cm^3
• Polarizability: 39.420097 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.13
• LOG S: -3.27
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6