N-(1,3-benzothiazol-2-yl)-3-[2-(pyridin-3-yl)piperidin-1-yl]propanamide

• ChemBase ID: 443359
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: c1(nc2c(s1)cccc2)NC(=O)CCN1C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(Nc1nc2c(s1)cccc2)CCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C20H22N4OS/c25-19(23-20-22-16-7-1-2-9-18(16)26-20)10-13-24-12-4-3-8-17(24)15-6-5-11-21-14-15/h1-2,5-7,9,11,14,17H,3-4,8,10,12-13H2,(H,22,23,25)
• InChIKey: WJOVYRKUUHRTPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-yl)-3-[2-(pyridin-3-yl)piperidin-1-yl]propanamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-yl)-3-[2-(pyridin-3-yl)piperidin-1-yl]propanamide
• Synonyms: N-1,3-benzothiazol-2-yl-3-(2-pyridin-3-ylpiperidin-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.721463
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.096936
• LogD (pH = 7.4): 2.8629816
• Log P: 3.5808773
• Molar Refractivity: 103.8613 cm^3
• Polarizability: 41.056503 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.59
• LOG S: -3.64
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5