methyl 6-{[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]carbamoyl}pyridine-3-carboxylate

• ChemBase ID: 501772
• Molecular Formular: C20H20N4O3S
• Molecular Mass: 396.4628
• Monoisotopic Mass: 396.12561152
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)c2ncc(C(=O)OC)cc2)CCC1
• Canonical SMILES: COC(=O)c1ccc(nc1)C(=O)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H20N4O3S/c1-27-19(26)13-8-9-16(21-11-13)18(25)22-14-5-4-10-24(12-14)20-23-15-6-2-3-7-17(15)28-20/h2-3,6-9,11,14H,4-5,10,12H2,1H3,(H,22,25)
• InChIKey: DYFKJIMVHMBCPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-{[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]carbamoyl}pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-{[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]carbamoyl}pyridine-3-carboxylate
• Synonyms: methyl 6-({[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]amino}carbonyl)nicotinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.000451
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4185636
• LogD (pH = 7.4): 3.4190164
• Log P: 3.4190223
• Molar Refractivity: 105.8023 cm^3
• Polarizability: 41.201714 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.92
• LOG S: -6.04
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 4