2-{4-[3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase ID: 639164
• Molecular Formular: C17H20N6OS
• Molecular Mass: 356.4453
• Monoisotopic Mass: 356.14193029
• SMILES: c1(nnn(c1)CCN)C(=O)N1CC(c2nc3c(s2)cccc3)CCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCCC(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H20N6OS/c18-7-9-23-11-14(20-21-23)17(24)22-8-3-4-12(10-22)16-19-13-5-1-2-6-15(13)25-16/h1-2,5-6,11-12H,3-4,7-10,18H2
• InChIKey: VPJIHWGWGWPTJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1,2,3-triazol-1-yl}ethanamine
• Synonyms: 2-(4-{[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.404092
• LogD (pH = 7.4): -0.576263
• Log P: 1.5959893
• Molar Refractivity: 106.9216 cm^3
• Polarizability: 37.607662 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.02
• LOG S: -3.09
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4