(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(6-ethylpyrimidin-4-yl)piperidin-3-ol

• ChemBase ID: 636893
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: N1(c2cc(ncn2)CC)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CCc1ncnc(c1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H21N3O3/c1-2-13-8-18(20-10-19-13)21-6-5-14(15(22)9-21)12-3-4-16-17(7-12)24-11-23-16/h3-4,7-8,10,14-15,22H,2,5-6,9,11H2,1H3/t14-,15+/m0/s1
• InChIKey: BFWDOCWDTKQLOA-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(6-ethylpyrimidin-4-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(6-ethylpyrimidin-4-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(6-ethylpyrimidin-4-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454676
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.030923
• LogD (pH = 7.4): 2.4715557
• Log P: 2.4816155
• Molar Refractivity: 90.5198 cm^3
• Polarizability: 34.371094 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: 2.01
• LOG S: -3.3
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 3