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

• ChemBase ID: 418491
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)c(C(C)C)cncn1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1ncncc1C(C)C
• InChI: InChI=1S/C19H23N3O3/c1-12(2)15-8-20-10-21-19(15)22-6-5-14(16(23)9-22)13-3-4-17-18(7-13)25-11-24-17/h3-4,7-8,10,12,14,16,23H,5-6,9,11H2,1-2H3/t14-,16+/m0/s1
• InChIKey: DOIDSSNNBQMDGX-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454662
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7705479
• LogD (pH = 7.4): 2.8928924
• Log P: 2.894719
• Molar Refractivity: 95.4922 cm^3
• Polarizability: 36.209255 Å^3
• Polar Surface Area: 67.71 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: 2.35
• LOG S: -3.7
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 3