3-[(3R,4S)-1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase ID: 697885
• Molecular Formular: C20H34N4O2S
• Molecular Mass: 394.57456
• Monoisotopic Mass: 394.24024735
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)c(nc(s1)C)CC
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1sc(nc1CC)C
• InChI: InChI=1S/C20H34N4O2S/c1-4-17-19(27-15(2)21-17)20(26)24-8-7-18(16(14-24)6-5-13-25)23-11-9-22(3)10-12-23/h16,18,25H,4-14H2,1-3H3/t16-,18+/m1/s1
• InChIKey: GKMJNEOLSUFGKO-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC Traditional name: 3-[(3R,4S)-1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• Synonyms: 3-[(3R*,4S*)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-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): -2.2849035
• LogD (pH = 7.4): -0.61952084
• Log P: 0.82314914
• Molar Refractivity: 110.6297 cm^3
• Polarizability: 42.48411 Å^3
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.48
• LOG S: -2.98
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 6