(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-ol

• ChemBase ID: 448368
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: N1(c2cc(ncn2)COC)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: COCc1ncnc(c1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H21N3O4/c1-23-9-13-7-18(20-10-19-13)21-5-4-14(15(22)8-21)12-2-3-16-17(6-12)25-11-24-16/h2-3,6-7,10,14-15,22H,4-5,8-9,11H2,1H3/t14-,15+/m0/s1
• InChIKey: ITSQXKMOEZJXRT-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454676
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.5949159
• LogD (pH = 7.4): 1.6068045
• Log P: 1.6069583
• Molar Refractivity: 92.3463 cm^3
• Polarizability: 35.160576 Å^3
• Polar Surface Area: 76.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.24
• LOG S: -2.76
• Polar Surface Area: 76.94 Å^2
• Rotatable Bonds: 4