(3R,4R)-1-[(6-chloro-2H-chromen-3-yl)methyl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol

• ChemBase ID: 691235
• Molecular Formular: C23H28ClN3O2
• Molecular Mass: 413.94032
• Monoisotopic Mass: 413.18700483
• SMILES: C1(=Cc2c(OC1)ccc(c2)Cl)CN1C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)CC1=Cc2c(OC1)ccc(c2)Cl)CCc1ccccn1
• InChI: InChI=1S/C23H28ClN3O2/c1-26(10-7-20-4-2-3-9-25-20)21-8-11-27(15-22(21)28)14-17-12-18-13-19(24)5-6-23(18)29-16-17/h2-6,9,12-13,21-22,28H,7-8,10-11,14-16H2,1H3/t21-,22-/m1/s1
• InChIKey: IEYGZVQWDSSLBQ-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(6-chloro-2H-chromen-3-yl)methyl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[(6-chloro-2H-chromen-3-yl)methyl]-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[(6-chloro-2H-chromen-3-yl)methyl]-4-{methyl[2-(2-pyridinyl)ethyl]amino}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224012
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2985532
• LogD (pH = 7.4): 0.79573786
• Log P: 2.6138957
• Molar Refractivity: 117.1638 cm^3
• Polarizability: 45.625404 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.03
• LOG S: -3.29
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 6