(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-3-ol

• ChemBase ID: 621667
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: c1(ncc(CN2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)cn1)c1ncccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C22H22N4O3/c27-19-13-26(8-6-17(19)16-4-5-20-21(9-16)29-14-28-20)12-15-10-24-22(25-11-15)18-3-1-2-7-23-18/h1-5,7,9-11,17,19,27H,6,8,12-14H2/t17-,19+/m0/s1
• InChIKey: XPTLPLPEPHIBED-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470687
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.046656594
• LogD (pH = 7.4): 1.8104275
• Log P: 2.452375
• Molar Refractivity: 117.9842 cm^3
• Polarizability: 42.36729 Å^3
• Polar Surface Area: 80.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.5
• LOG S: -2.32
• Polar Surface Area: 80.6 Å^2
• Rotatable Bonds: 4