(3S,4R)-1-(2-aminopyridine-4-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase ID: 726089
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: N1(C(=O)c2cc(ncc2)N)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C16H19N3O2S/c1-10-4-7-22-15(10)12-3-6-19(9-13(12)20)16(21)11-2-5-18-14(17)8-11/h2,4-5,7-8,12-13,20H,3,6,9H2,1H3,(H2,17,18)/t12-,13-/m1/s1
• InChIKey: HGAQREFRWKWOMZ-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2-aminopyridine-4-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-(2-aminopyridine-4-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1-(2-aminoisonicotinoyl)-4-(3-methyl-2-thienyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.361693
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.399128
• LogD (pH = 7.4): 1.5178758
• Log P: 1.5196395
• Molar Refractivity: 87.8432 cm^3
• Polarizability: 32.536285 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.03
• LOG S: -2.4
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 2