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

• ChemBase ID: 858795
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: C(=O)(N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N3O4/c1-2-3-16-15(9-21-11-22-16)20(25)23-7-6-14(17(24)10-23)13-4-5-18-19(8-13)27-12-26-18/h4-5,8-9,11,14,17,24H,2-3,6-7,10,12H2,1H3/t14-,17+/m0/s1
• InChIKey: FZTXKDFTJREYGB-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46773
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5216594
• LogD (pH = 7.4): 1.5216751
• Log P: 1.5216753
• Molar Refractivity: 99.2505 cm^3
• Polarizability: 38.01423 Å^3
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.36
• LOG S: -3.06
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 4