N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2,6-dimethoxypyridine-3-carboxamide

• ChemBase ID: 848607
• Molecular Formular: C20H22N4O3S
• Molecular Mass: 398.47868
• Monoisotopic Mass: 398.14126158
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)c2c(nc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(n1)OC)C(=O)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H22N4O3S/c1-26-17-10-9-14(19(23-17)27-2)18(25)21-13-6-5-11-24(12-13)20-22-15-7-3-4-8-16(15)28-20/h3-4,7-10,13H,5-6,11-12H2,1-2H3,(H,21,25)
• InChIKey: VWIANRJJPILLOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2,6-dimethoxypyridine-3-carboxamide
• IUPAC Traditional name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2,6-dimethoxypyridine-3-carboxamide
• Synonyms: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-2,6-dimethoxynicotinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 4.61
• LOG S: -5.99

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.426662
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.9028058
• LogD (pH = 7.4): 3.9032614
• Log P: 3.9032674
• Molar Refractivity: 107.7024 cm^3
• Polarizability: 41.81617 Å^3
• Polar Surface Area: 76.58 Å^2