1-{[(3R,4R)-4-(hydroxymethyl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase ID: 638437
• Molecular Formular: C18H32N4O2
• Molecular Mass: 336.47228
• Monoisotopic Mass: 336.25252628
• SMILES: n1(ncc(c1)CN1C[C@H]([C@H](C1)CO)CN1CCC(CC1)O)C(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C18H32N4O2/c1-14(2)22-9-15(7-19-22)8-21-11-16(17(12-21)13-23)10-20-5-3-18(24)4-6-20/h7,9,14,16-18,23-24H,3-6,8,10-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: NJZHJIVDZJPLGQ-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(3R,4R)-4-(hydroxymethyl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC Traditional name: 1-{[(3R,4R)-4-(hydroxymethyl)-1-[(1-isopropylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl}piperidin-4-ol
• Synonyms: 1-({(3R*,4R*)-4-(hydroxymethyl)-1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9814825
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.2826505
• LogD (pH = 7.4): -2.6711273
• Log P: -0.51180893
• Molar Refractivity: 108.2666 cm^3
• Polarizability: 37.510788 Å^3
• Polar Surface Area: 64.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.05
• LOG S: 0.25
• Polar Surface Area: 64.76 Å^2
• Rotatable Bonds: 6