(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-ethylpyrimidin-2-yl)piperidin-3-ol

• ChemBase ID: 564096
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H21N3O3/c1-2-12-8-19-18(20-9-12)21-6-5-14(15(22)10-21)13-3-4-16-17(7-13)24-11-23-16/h3-4,7-9,14-15,22H,2,5-6,10-11H2,1H3/t14-,15+/m0/s1
• InChIKey: YUNSCECTJXMRDM-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-ethylpyrimidin-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(5-ethylpyrimidin-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(5-ethylpyrimidin-2-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.45192
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6907706
• LogD (pH = 7.4): 2.6920123
• Log P: 2.6920283
• Molar Refractivity: 90.5761 cm^3
• Polarizability: 34.37613 Å^3
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.09
• LOG S: -4.23
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 3