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

• ChemBase ID: 571775
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C22H32N4O/c1-24-15-19(22(23-24)18-9-5-4-6-10-18)16-25-14-11-20(21(27)17-25)26-12-7-2-3-8-13-26/h4-6,9-10,15,20-21,27H,2-3,7-8,11-14,16-17H2,1H3/t20-,21-/m1/s1
• InChIKey: IYPMMIVKBSOWAC-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224299
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.673975
• LogD (pH = 7.4): 0.15941048
• Log P: 3.0070245
• Molar Refractivity: 121.5595 cm^3
• Polarizability: 44.20103 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.24
• LOG S: -2.86
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 4