[(3S,5R)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase ID: 423944
• Molecular Formular: C21H29FN4O
• Molecular Mass: 372.4795632
• Monoisotopic Mass: 372.23253979
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1C[C@@H](CN2CCCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C21H29FN4O/c22-20-5-3-18(4-6-20)21-19(10-23-24-21)14-26-12-16(9-17(13-26)15-27)11-25-7-1-2-8-25/h3-6,10,16-17,27H,1-2,7-9,11-15H2,(H,23,24)/t16-,17+/m1/s1
• InChIKey: KDDGYYYHDZJRJA-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,5R)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [(3S,5R)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• Synonyms: [(3S*,5R*)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.45311
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1129825
• LogD (pH = 7.4): -0.70527804
• Log P: 2.2992163
• Molar Refractivity: 107.2815 cm^3
• Polarizability: 42.043385 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.74
• LOG S: -2.81
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 6