3-(2-amino-1,3-thiazol-4-yl)-1-{4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl}propan-1-one

• ChemBase ID: 551442
• Molecular Formular: C16H26N4O2S
• Molecular Mass: 338.46824
• Monoisotopic Mass: 338.17764709
• SMILES: n1c(scc1CCC(=O)N1CCN([C@@H]2[C@@H](O)CCCC2)CC1)N
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C16H26N4O2S/c17-16-18-12(11-23-16)5-6-15(22)20-9-7-19(8-10-20)13-3-1-2-4-14(13)21/h11,13-14,21H,1-10H2,(H2,17,18)/t13-,14-/m0/s1
• InChIKey: YESDWZAIBWSVTQ-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-{4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-{4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl}propan-1-one
• Synonyms: (1S*,2S*)-2-{4-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]piperazin-1-yl}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.593376
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.701202
• LogD (pH = 7.4): 0.094152614
• Log P: 0.6554916
• Molar Refractivity: 90.9663 cm^3
• Polarizability: 35.110806 Å^3
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.61
• LOG S: -2.19
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 4