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

• ChemBase ID: 828053
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: N1(c2cc(N3CCOCC3)ncn2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C20H24N4O4/c25-16-11-24(20-10-19(21-12-22-20)23-5-7-26-8-6-23)4-3-15(16)14-1-2-17-18(9-14)28-13-27-17/h1-2,9-10,12,15-16,25H,3-8,11,13H2/t15-,16+/m0/s1
• InChIKey: JRRJWOJLLITXBF-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454675
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.86110324
• LogD (pH = 7.4): 2.0286827
• Log P: 2.1337106
• Molar Refractivity: 105.118 cm^3
• Polarizability: 39.26506 Å^3
• Polar Surface Area: 80.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.06
• LOG S: -2.91
• Polar Surface Area: 80.18 Å^2
• Rotatable Bonds: 3