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

• ChemBase ID: 622950
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: n1(ncc(c1)C)c1cc(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)ncn1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1ncnc(c1)n1ncc(c1)C
• InChI: InChI=1S/C20H21N5O3/c1-13-8-23-25(9-13)20-7-19(21-11-22-20)24-5-4-15(16(26)10-24)14-2-3-17-18(6-14)28-12-27-17/h2-3,6-9,11,15-16,26H,4-5,10,12H2,1H3/t15-,16+/m0/s1
• InChIKey: BFGWULQTAOWDSA-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454675
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.4597933
• LogD (pH = 7.4): 2.8356042
• Log P: 2.8434072
• Molar Refractivity: 105.0178 cm^3
• Polarizability: 38.95583 Å^3
• Polar Surface Area: 85.53 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: 2.7
• LOG S: -4.27
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 3