3-(1,3-benzothiazol-2-yl)-N-[(1-ethylpiperidin-3-yl)methyl]propanamide

• ChemBase ID: 738674
• Molecular Formular: C18H25N3OS
• Molecular Mass: 331.4756
• Monoisotopic Mass: 331.17183344
• SMILES: n1c(sc2c1cccc2)CCC(=O)NCC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CNC(=O)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C18H25N3OS/c1-2-21-11-5-6-14(13-21)12-19-17(22)9-10-18-20-15-7-3-4-8-16(15)23-18/h3-4,7-8,14H,2,5-6,9-13H2,1H3,(H,19,22)
• InChIKey: UQVMVNWCZBFDGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-N-[(1-ethylpiperidin-3-yl)methyl]propanamide
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-N-[(1-ethylpiperidin-3-yl)methyl]propanamide
• Synonyms: 3-(1,3-benzothiazol-2-yl)-N-[(1-ethylpiperidin-3-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.76706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9273533
• LogD (pH = 7.4): 0.5589792
• Log P: 2.3639042
• Molar Refractivity: 94.1005 cm^3
• Polarizability: 37.89151 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -4.02
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6