(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(methylamino)pyridine-3-carbonyl]piperidin-3-ol

• ChemBase ID: 603426
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: C(=O)(N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O4/c1-20-18-14(3-2-7-21-18)19(24)22-8-6-13(15(23)10-22)12-4-5-16-17(9-12)26-11-25-16/h2-5,7,9,13,15,23H,6,8,10-11H2,1H3,(H,20,21)/t13-,15+/m0/s1
• InChIKey: AWOSNRBAZXZHKZ-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46773
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4514375
• LogD (pH = 7.4): 1.6646715
• Log P: 1.6682743
• Molar Refractivity: 97.1172 cm^3
• Polarizability: 36.437042 Å^3
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.32
• LOG S: -2.92
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 3