(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-ol

• ChemBase ID: 685243
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: n1c(csc1CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)C(C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C19H24N2O3S/c1-12(2)15-10-25-19(20-15)9-21-6-5-14(16(22)8-21)13-3-4-17-18(7-13)24-11-23-17/h3-4,7,10,12,14,16,22H,5-6,8-9,11H2,1-2H3/t14-,16+/m0/s1
• InChIKey: WTTHVXCLFFERAT-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470551
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.202263
• LogD (pH = 7.4): 2.7005606
• Log P: 2.918967
• Molar Refractivity: 96.766 cm^3
• Polarizability: 38.002884 Å^3
• Polar Surface Area: 54.82 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: 2.81
• LOG S: -3.22
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 4