[(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methanol

• ChemBase ID: 350254
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: c1(c(c(n[nH]1)c1ccccc1)C)C(=O)N1C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)c1[nH]nc(c1C)c1ccccc1)C
• InChI: InChI=1S/C22H32N4O3/c1-16-20(19-7-5-4-6-8-19)23-24-21(16)22(28)26-13-17(11-18(14-26)15-27)12-25(2)9-10-29-3/h4-8,17-18,27H,9-15H2,1-3H3,(H,23,24)/t17-,18+/m1/s1
• InChIKey: JFXJQMXFMVUFFS-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(4-methyl-5-phenyl-2H-pyrazole-3-carbonyl)piperidin-3-yl]methanol
• Synonyms: {(3S*,5R*)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(4-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.728148
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7965612
• LogD (pH = 7.4): -0.30922526
• Log P: 1.3548402
• Molar Refractivity: 115.8154 cm^3
• Polarizability: 45.055458 Å^3
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.77
• LOG S: -3.33
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 8