(3R,4R)-4-(azepan-1-yl)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-ol

• ChemBase ID: 373354
• Molecular Formular: C16H28N4O
• Molecular Mass: 292.41972
• Monoisotopic Mass: 292.22631154
• SMILES: c1([nH]nc(c1)C)CN1C[C@H]([C@H](N2CCCCCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C16H28N4O/c1-13-10-14(18-17-13)11-19-9-6-15(16(21)12-19)20-7-4-2-3-5-8-20/h10,15-16,21H,2-9,11-12H2,1H3,(H,17,18)/t15-,16-/m1/s1
• InChIKey: IPYHBUTYCAWDCK-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(azepan-1-yl)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(azepan-1-yl)-1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(1-azepanyl)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.074497
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9054027
• LogD (pH = 7.4): -1.9436488
• Log P: 0.9016441
• Molar Refractivity: 86.0483 cm^3
• Polarizability: 33.20763 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.69
• LOG S: -1.52
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 3