(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-ol

• ChemBase ID: 761702
• Molecular Formular: C19H22N2O4S
• Molecular Mass: 374.45398
• Monoisotopic Mass: 374.13002819
• SMILES: c1(nc(sc1)CCC)C(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N2O4S/c1-2-3-18-20-14(10-26-18)19(23)21-7-6-13(15(22)9-21)12-4-5-16-17(8-12)25-11-24-16/h4-5,8,10,13,15,22H,2-3,6-7,9,11H2,1H3/t13-,15+/m0/s1
• InChIKey: XFDCXFXPYRJWLP-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467653
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4815211
• LogD (pH = 7.4): 2.4815233
• Log P: 2.4815233
• Molar Refractivity: 97.2718 cm^3
• Polarizability: 37.613503 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.15
• LOG S: -3.76
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 4