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

• ChemBase ID: 756720
• Molecular Formular: C20H26ClN3O2
• Molecular Mass: 375.89234
• Monoisotopic Mass: 375.17135477
• SMILES: N1(C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)Cc1ccc(c(c1)Cl)O)CCc1ccccn1
• InChI: InChI=1S/C20H26ClN3O2/c1-23(10-7-16-4-2-3-9-22-16)18-8-11-24(14-20(18)26)13-15-5-6-19(25)17(21)12-15/h2-6,9,12,18,20,25-26H,7-8,10-11,13-14H2,1H3/t18-,20-/m1/s1
• InChIKey: PPSAQBNSFGFVOS-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.903915
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1582109
• LogD (pH = 7.4): 0.7215144
• Log P: 1.1357374
• Molar Refractivity: 104.5675 cm^3
• Polarizability: 40.948067 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.27
• LOG S: -2.32
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 6