(3R,4R)-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase ID: 832504
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: n1(ncc(c1)CN1C[C@H]([C@H](N2CCOCC2)CC1)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CC[C@H]([C@@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C20H28N4O3/c1-26-20-5-3-2-4-18(20)24-14-16(12-21-24)13-22-7-6-17(19(25)15-22)23-8-10-27-11-9-23/h2-5,12,14,17,19,25H,6-11,13,15H2,1H3/t17-,19-/m1/s1
• InChIKey: PUJWETGAKSAOQR-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• Synonyms: (3R*,4R*)-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(4-morpholinyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223106
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9083683
• LogD (pH = 7.4): 0.1957968
• Log P: 0.9608008
• Molar Refractivity: 105.0483 cm^3
• Polarizability: 41.245636 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.85
• LOG S: -1.37
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 4