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

• ChemBase ID: 347659
• Molecular Formular: C24H31N5O
• Molecular Mass: 405.53584
• Monoisotopic Mass: 405.25286064
• SMILES: N1(C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)Cc1c(Cn2nccc2)cccc1
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)Cc1ccccc1Cn1cccn1)CCc1ccccn1
• InChI: InChI=1S/C24H31N5O/c1-27(15-10-22-9-4-5-12-25-22)23-11-16-28(19-24(23)30)17-20-7-2-3-8-21(20)18-29-14-6-13-26-29/h2-9,12-14,23-24,30H,10-11,15-19H2,1H3/t23-,24-/m1/s1
• InChIKey: YWWSSKRPPIHWBU-DNQXCXABSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224022
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2472184
• LogD (pH = 7.4): 0.26019955
• Log P: 2.2287724
• Molar Refractivity: 131.2978 cm^3
• Polarizability: 46.636383 Å^3
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.08
• LOG S: -2.62
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 8