3-(1,3-benzothiazol-2-yl)-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 757331
• Molecular Formular: C19H22N4OS
• Molecular Mass: 354.46918
• Monoisotopic Mass: 354.15143234
• SMILES: c1(C2CN(C(=O)CCc3nc4c(s3)cccc4)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C19H22N4OS/c1-22-12-10-20-19(22)14-5-4-11-23(13-14)18(24)9-8-17-21-15-6-2-3-7-16(15)25-17/h2-3,6-7,10,12,14H,4-5,8-9,11,13H2,1H3
• InChIKey: YMGIIEHANDETTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: 2-{3-[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6732016
• LogD (pH = 7.4): 2.3249032
• Log P: 2.3556893
• Molar Refractivity: 98.0127 cm^3
• Polarizability: 39.000656 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: 2.42
• LOG S: -3.85
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4