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

• ChemBase ID: 351678
• Molecular Formular: C21H29FN4O
• Molecular Mass: 372.4795632
• Monoisotopic Mass: 372.23253979
• SMILES: n1(ncc(c1)CN1C[C@H]([C@H](N2CCCCCC2)CC1)O)c1ccc(cc1)F
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C21H29FN4O/c22-18-5-7-19(8-6-18)26-15-17(13-23-26)14-24-12-9-20(21(27)16-24)25-10-3-1-2-4-11-25/h5-8,13,15,20-21,27H,1-4,9-12,14,16H2/t20-,21-/m1/s1
• InChIKey: WUWFUORLYMYENZ-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224303
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2944648
• LogD (pH = 7.4): -0.015841708
• Log P: 2.7746093
• Molar Refractivity: 106.47 cm^3
• Polarizability: 41.363186 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: 3.72
• LOG S: -3.19
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 4