(3S,4R)-1-(2-amino-1,3-benzothiazole-5-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase ID: 596309
• Molecular Formular: C18H19N3O2S2
• Molecular Mass: 373.49236
• Monoisotopic Mass: 373.09186886
• SMILES: N1(C(=O)c2cc3nc(sc3cc2)N)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1ccc2c(c1)nc(s2)N
• InChI: InChI=1S/C18H19N3O2S2/c1-10-5-7-24-16(10)12-4-6-21(9-14(12)22)17(23)11-2-3-15-13(8-11)20-18(19)25-15/h2-3,5,7-8,12,14,22H,4,6,9H2,1H3,(H2,19,20)/t12-,14-/m1/s1
• InChIKey: GKQWVTOEIMTIOD-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2-amino-1,3-benzothiazole-5-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-(2-amino-1,3-benzothiazole-5-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1-[(2-amino-1,3-benzothiazol-5-yl)carbonyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355878
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9616387
• LogD (pH = 7.4): 2.9672582
• Log P: 2.9673302
• Molar Refractivity: 100.2306 cm^3
• Polarizability: 38.70152 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.35
• LOG S: -3.93
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 2