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

• ChemBase ID: 336036
• Molecular Formular: C19H33N5O2
• Molecular Mass: 363.49762
• Monoisotopic Mass: 363.26342532
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)c(nn(c1)C)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cn(nc1C)C
• InChI: InChI=1S/C19H33N5O2/c1-15-17(14-22(3)20-15)19(26)24-7-6-18(16(13-24)5-4-12-25)23-10-8-21(2)9-11-23/h14,16,18,25H,4-13H2,1-3H3/t16-,18+/m1/s1
• InChIKey: DSJADFFERBJPDL-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-(1,3-dimethylpyrazole-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4794304
• LogD (pH = 7.4): -1.8185711
• Log P: -0.36382356
• Molar Refractivity: 115.473 cm^3
• Polarizability: 39.662014 Å^3
• Polar Surface Area: 64.84 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: -1.52
• LOG S: -1.86
• Polar Surface Area: 64.84 Å^2
• Rotatable Bonds: 5