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

• ChemBase ID: 340979
• Molecular Formular: C17H17N3O4
• Molecular Mass: 327.33458
• Monoisotopic Mass: 327.12190604
• SMILES: N1(C(=O)c2ncncc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1ccncn1
• InChI: InChI=1S/C17H17N3O4/c21-14-8-20(17(22)13-3-5-18-9-19-13)6-4-12(14)11-1-2-15-16(7-11)24-10-23-15/h1-3,5,7,9,12,14,21H,4,6,8,10H2/t12-,14+/m0/s1
• InChIKey: HKTASZOXIPIUIN-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467654
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.631049
• LogD (pH = 7.4): 0.63105094
• Log P: 0.631051
• Molar Refractivity: 85.0591 cm^3
• Polarizability: 32.595337 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: 0.04
• LOG S: -2.93
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 2