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

• ChemBase ID: 816396
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: N1(C(=O)c2cc(ncc2)N)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C18H19N3O4/c19-17-8-12(3-5-20-17)18(23)21-6-4-13(14(22)9-21)11-1-2-15-16(7-11)25-10-24-15/h1-3,5,7-8,13-14,22H,4,6,9-10H2,(H2,19,20)/t13-,14+/m0/s1
• InChIKey: INKIMFDHDAEAMB-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2-aminopyridine-4-carbonyl)-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(2-aminopyridine-4-carbonyl)-4-(2H-1,3-benzodioxol-5-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-(2-aminoisonicotinoyl)-4-(1,3-benzodioxol-5-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467731
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5960583
• LogD (pH = 7.4): 0.71480656
• Log P: 0.7165702
• Molar Refractivity: 91.6238 cm^3
• Polarizability: 34.60271 Å^3
• Polar Surface Area: 97.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.51
• LOG S: -2.12
• Polar Surface Area: 97.91 Å^2
• Rotatable Bonds: 2