(3S,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol

• ChemBase ID: 531013
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: N1(C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)Cc1cnc(nc1)N
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1cnc(nc1)N
• InChI: InChI=1S/C17H20N4O3/c18-17-19-6-11(7-20-17)8-21-4-3-13(14(22)9-21)12-1-2-15-16(5-12)24-10-23-15/h1-2,5-7,13-14,22H,3-4,8-10H2,(H2,18,19,20)/t13-,14+/m0/s1
• InChIKey: WPBPTYRNLTWKKU-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467326
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.4045069
• LogD (pH = 7.4): 0.28898746
• Log P: 0.7384651
• Molar Refractivity: 89.7484 cm^3
• Polarizability: 34.141953 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.06
• LOG S: -0.64
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 3