2-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-6-(1-benzothiophen-2-yl)pyridine-3-carboxylic acid

• ChemBase ID: 739470
• Molecular Formular: C20H21N3O3S
• Molecular Mass: 383.46404
• Monoisotopic Mass: 383.13036255
• SMILES: c1(c(C(=O)O)ccc(n1)c1sc2c(c1)cccc2)N1C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)c1nc(ccc1C(=O)O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C20H21N3O3S/c1-26-16-11-23(9-8-14(16)21)19-13(20(24)25)6-7-15(22-19)18-10-12-4-2-3-5-17(12)27-18/h2-7,10,14,16H,8-9,11,21H2,1H3,(H,24,25)/t14-,16+/m1/s1
• InChIKey: ARZUVMDMUNTMQO-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-6-(1-benzothiophen-2-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-6-(1-benzothiophen-2-yl)pyridine-3-carboxylic acid
• Synonyms: 2-[(3S*,4R*)-4-amino-3-methoxypiperidin-1-yl]-6-(1-benzothien-2-yl)nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.375089
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8955606
• LogD (pH = 7.4): 0.9184589
• Log P: 0.92068243
• Molar Refractivity: 105.0179 cm^3
• Polarizability: 42.56753 Å^3
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.37
• LOG S: -4.87
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 4