3-(1,3-benzothiazol-2-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]propanamide

• ChemBase ID: 556417
• Molecular Formular: C24H27N3OS
• Molecular Mass: 405.55568
• Monoisotopic Mass: 405.1874835
• SMILES: n1c(sc2c1cccc2)CCC(=O)NC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C1Cc2c(C1)cccc2)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C24H27N3OS/c28-23(11-12-24-26-21-9-3-4-10-22(21)29-24)25-19-8-5-13-27(16-19)20-14-17-6-1-2-7-18(17)15-20/h1-4,6-7,9-10,19-20H,5,8,11-16H2,(H,25,28)
• InChIKey: SRROFXKSNLBOMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]propanamide
• Synonyms: 3-(1,3-benzothiazol-2-yl)-N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593292
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0087435
• LogD (pH = 7.4): 2.695287
• Log P: 4.0751314
• Molar Refractivity: 116.7593 cm^3
• Polarizability: 46.61467 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.9
• LOG S: -5.44
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5