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

• ChemBase ID: 761475
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n1c(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)c(c(nc1N(C)C)C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C20H26N4O3/c1-12-13(2)21-20(23(3)4)22-19(12)24-8-7-15(16(25)10-24)14-5-6-17-18(9-14)27-11-26-17/h5-6,9,15-16,25H,7-8,10-11H2,1-4H3/t15-,16+/m0/s1
• InChIKey: TUSGPLSATLFVSE-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454661
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.4323281
• LogD (pH = 7.4): 2.7590911
• Log P: 3.081331
• Molar Refractivity: 105.3087 cm^3
• Polarizability: 39.11947 Å^3
• Polar Surface Area: 70.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.34
• LOG S: -4.75
• Polar Surface Area: 70.95 Å^2
• Rotatable Bonds: 3