3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(1,3-thiazol-2-yl)piperidin-3-yl]propan-1-ol

• ChemBase ID: 705300
• Molecular Formular: C16H28N4OS
• Molecular Mass: 324.48472
• Monoisotopic Mass: 324.19838254
• SMILES: c1(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)nccs1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1nccs1
• InChI: InChI=1S/C16H28N4OS/c1-18-7-9-19(10-8-18)15-4-6-20(16-17-5-12-22-16)13-14(15)3-2-11-21/h5,12,14-15,21H,2-4,6-11,13H2,1H3/t14-,15+/m1/s1
• InChIKey: XXEIKJPNDCSDSG-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(1,3-thiazol-2-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(1,3-thiazol-2-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-(1,3-thiazol-2-yl)piperidin-3-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.78565
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7581605
• LogD (pH = 7.4): -0.03557286
• Log P: 1.2300404
• Molar Refractivity: 92.2166 cm^3
• Polarizability: 35.394012 Å^3
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.48
• LOG S: -0.15
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 5