2-{2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase ID: 762979
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: c1(nc2c(s1)CCCC2)C(=O)N1C(CCn2cncc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)c1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H24N4OS/c23-18(17-20-15-6-1-2-7-16(15)24-17)22-10-4-3-5-14(22)8-11-21-12-9-19-13-21/h9,12-14H,1-8,10-11H2
• InChIKey: YJWDFUYEELKHCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC Traditional name: 2-{2-[2-(imidazol-1-yl)ethyl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• Synonyms: 2-({2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.110377
• LogD (pH = 7.4): 2.5745504
• Log P: 2.6432054
• Molar Refractivity: 95.23 cm^3
• Polarizability: 36.024895 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.51
• LOG S: -4.71
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4