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

• ChemBase ID: 521135
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: C(=O)(N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)c1c(ncnc1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1cncnc1C
• InChI: InChI=1S/C18H19N3O4/c1-11-14(7-19-9-20-11)18(23)21-5-4-13(15(22)8-21)12-2-3-16-17(6-12)25-10-24-16/h2-3,6-7,9,13,15,22H,4-5,8,10H2,1H3/t13-,15+/m0/s1
• InChIKey: RDDDZCJTRDDKNZ-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46773
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.37654862
• LogD (pH = 7.4): 0.37657052
• Log P: 0.37657085
• Molar Refractivity: 90.0226 cm^3
• Polarizability: 34.348705 Å^3
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.09
• LOG S: -2.92
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 2