2-cyclohexyl-N-{7-oxo-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}acetamide

• ChemBase ID: 320097
• Molecular Formular: C26H32N4O3S
• Molecular Mass: 480.62228
• Monoisotopic Mass: 480.2195119
• SMILES: c12c(nc(s1)NC(=O)CC1CCCCC1)CC(C(=O)N1C(c3cnccc3)CCCC1)CC2=O
• Canonical SMILES: O=C(Nc1sc2c(n1)CC(CC2=O)C(=O)N1CCCCC1c1cccnc1)CC1CCCCC1
• InChI: InChI=1S/C26H32N4O3S/c31-22-15-19(25(33)30-12-5-4-10-21(30)18-9-6-11-27-16-18)14-20-24(22)34-26(28-20)29-23(32)13-17-7-2-1-3-8-17/h6,9,11,16-17,19,21H,1-5,7-8,10,12-15H2,(H,28,29,32)
• InChIKey: XJEIIGFAGWWEJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-N-{7-oxo-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}acetamide
• IUPAC Traditional name: 2-cyclohexyl-N-{7-oxo-5-[2-(pyridin-3-yl)piperidine-1-carbonyl]-5,6-dihydro-4H-1,3-benzothiazol-2-yl}acetamide
• Synonyms: 2-cyclohexyl-N-(7-oxo-5-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.670405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3818247
• LogD (pH = 7.4): 3.4492502
• Log P: 3.450425
• Molar Refractivity: 131.1324 cm^3
• Polarizability: 50.275604 Å^3
• Polar Surface Area: 92.26 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: 3.37
• LOG S: -6.25
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5