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

• ChemBase ID: 488539
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1(ncc(c1)CN1C[C@H]([C@H](N2CCCCCC2)CC1)O)c1ccccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H30N4O/c26-21-17-23(13-10-20(21)24-11-6-1-2-7-12-24)15-18-14-22-25(16-18)19-8-4-3-5-9-19/h3-5,8-9,14,16,20-21,26H,1-2,6-7,10-13,15,17H2/t20-,21-/m1/s1
• InChIKey: NJRDNXFUYCFUPV-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4625509
• LogD (pH = 7.4): -0.1599129
• Log P: 2.6319072
• Molar Refractivity: 106.2536 cm^3
• Polarizability: 41.74033 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: 3.38
• LOG S: -2.82
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 4