N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

• ChemBase ID: 751850
• Molecular Formular: C18H22N6OS
• Molecular Mass: 370.47188
• Monoisotopic Mass: 370.15758035
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)CCc2nc([nH]n2)C)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1nc2c(s1)cccc2)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H22N6OS/c1-12-19-16(23-22-12)8-9-17(25)20-13-5-4-10-24(11-13)18-21-14-6-2-3-7-15(14)26-18/h2-3,6-7,13H,4-5,8-11H2,1H3,(H,20,25)(H,19,22,23)
• InChIKey: CUVCSHNDYDJKCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
• IUPAC Traditional name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
• Synonyms: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.131256
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8090491
• LogD (pH = 7.4): 2.8025277
• Log P: 2.810305
• Molar Refractivity: 101.8696 cm^3
• Polarizability: 39.251072 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.84
• LOG S: -2.61
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5