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

• ChemBase ID: 336879
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: [C@@H]1([C@@H](CN(CC1)Cc1cc(Cn2nccc2)ccc1)O)N1CCCCCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C22H32N4O/c27-22-18-24(14-9-21(22)25-11-3-1-2-4-12-25)16-19-7-5-8-20(15-19)17-26-13-6-10-23-26/h5-8,10,13,15,21-22,27H,1-4,9,11-12,14,16-18H2/t21-,22-/m1/s1
• InChIKey: JYRHIPDOGJKZLZ-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9243325
• LogD (pH = 7.4): -0.19558963
• Log P: 2.698422
• Molar Refractivity: 121.4079 cm^3
• Polarizability: 42.81215 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.21
• LOG S: -2.71
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 5