3-[(3R,4S)-1-(1-methyl-1H-pyrazole-4-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase ID: 505318
• Molecular Formular: C17H28N4O3
• Molecular Mass: 336.42922
• Monoisotopic Mass: 336.21614078
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCOCC3)CC2)CCCO)cn(nc1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C17H28N4O3/c1-19-12-15(11-18-19)17(23)21-5-4-16(14(13-21)3-2-8-22)20-6-9-24-10-7-20/h11-12,14,16,22H,2-10,13H2,1H3/t14-,16+/m1/s1
• InChIKey: UGJWKRLVTVCMDJ-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(1-methyl-1H-pyrazole-4-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-(1-methylpyrazole-4-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-{(3R*,4S*)-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6636312
• LogD (pH = 7.4): -0.9835741
• Log P: -0.5608137
• Molar Refractivity: 103.9059 cm^3
• Polarizability: 35.252583 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.7
• LOG S: -1.51
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 5