N-(1,3-benzothiazol-2-ylmethyl)-5-[4-hydroxy-1-(2-methylbutyl)piperidin-4-yl]-1-benzofuran-2-carboxamide

• ChemBase ID: 754502
• Molecular Formular: C27H31N3O3S
• Molecular Mass: 477.61834
• Monoisotopic Mass: 477.20861287
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)CC(CC)C)O)cc2)C(=O)NCc1nc2c(s1)cccc2
• Canonical SMILES: CCC(CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C27H31N3O3S/c1-3-18(2)17-30-12-10-27(32,11-13-30)20-8-9-22-19(14-20)15-23(33-22)26(31)28-16-25-29-21-6-4-5-7-24(21)34-25/h4-9,14-15,18,32H,3,10-13,16-17H2,1-2H3,(H,28,31)
• InChIKey: BGKQLJDZUMLFQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-ylmethyl)-5-[4-hydroxy-1-(2-methylbutyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-ylmethyl)-5-[4-hydroxy-1-(2-methylbutyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• Synonyms: N-(1,3-benzothiazol-2-ylmethyl)-5-[4-hydroxy-1-(2-methylbutyl)-4-piperidinyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.707981
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.54751295
• LogD (pH = 7.4): 1.8203588
• Log P: 3.936649
• Molar Refractivity: 134.2638 cm^3
• Polarizability: 54.113693 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.34
• LOG S: -6.72
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 6