(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-methoxypyrimidine-5-carbonyl)piperidin-3-ol

• ChemBase ID: 490544
• Molecular Formular: C18H19N3O5
• Molecular Mass: 357.36056
• Monoisotopic Mass: 357.13247072
• SMILES: N1(C(=O)c2cnc(nc2)OC)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: COc1ncc(cn1)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H19N3O5/c1-24-18-19-7-12(8-20-18)17(23)21-5-4-13(14(22)9-21)11-2-3-15-16(6-11)26-10-25-15/h2-3,6-8,13-14,22H,4-5,9-10H2,1H3/t13-,14+/m0/s1
• InChIKey: SWSZZHWNCOWVGT-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 94.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.46773
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.7663151
• LogD (pH = 7.4): 0.7663154
• Log P: 0.7663154
• Molar Refractivity: 91.8403 cm^3
• Polarizability: 35.147087 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 94.01 Å^2
• Rotatable Bonds: 3
• H Acceptors: 7
• H Donor: 1
• Log P: 0.72
• LOG S: -2.42