(3R,4R)-4-(azepan-1-yl)-1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-3-ol

• ChemBase ID: 668297
• Molecular Formular: C23H34N2O2
• Molecular Mass: 370.52826
• Monoisotopic Mass: 370.26202834
• SMILES: C(#Cc1ccc(CN2C[C@H]([C@H](N3CCCCCC3)CC2)O)cc1)C(O)(C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C23H34N2O2/c1-23(2,27)13-11-19-7-9-20(10-8-19)17-24-16-12-21(22(26)18-24)25-14-5-3-4-6-15-25/h7-10,21-22,26-27H,3-6,12,14-18H2,1-2H3/t21-,22-/m1/s1
• InChIKey: GHFMSYVQLVGHPD-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(azepan-1-yl)-1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(azepan-1-yl)-1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(1-azepanyl)-1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.598851
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5630679
• LogD (pH = 7.4): 0.067134775
• Log P: 2.9497347
• Molar Refractivity: 109.3967 cm^3
• Polarizability: 43.372414 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.85
• LOG S: -3.58
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 5