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

• ChemBase ID: 637756
• Molecular Formular: C27H33N3O
• Molecular Mass: 415.57042
• Monoisotopic Mass: 415.26236269
• SMILES: N1(C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)Cc1cc(c2c(C)cccc2)ccc1
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)Cc1cccc(c1)c1ccccc1C)CCc1ccccn1
• InChI: InChI=1S/C27H33N3O/c1-21-8-3-4-12-25(21)23-10-7-9-22(18-23)19-30-17-14-26(27(31)20-30)29(2)16-13-24-11-5-6-15-28-24/h3-12,15,18,26-27,31H,13-14,16-17,19-20H2,1-2H3/t26-,27-/m1/s1
• InChIKey: ZZTRFSYIESYOPR-KAYWLYCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3946587
• LogD (pH = 7.4): 2.1803205
• Log P: 4.2370863
• Molar Refractivity: 127.9592 cm^3
• Polarizability: 51.293896 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: 4.34
• LOG S: -4.09
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 7