({5-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase ID: 565119
• Molecular Formular: C19H24N6OS
• Molecular Mass: 384.49846
• Monoisotopic Mass: 384.17323042
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc3scnc3cc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1ccc2c(c1)scn2)C
• InChI: InChI=1S/C19H24N6OS/c1-23(2)11-17-21-22-18(24(17)3)13-6-8-25(9-7-13)19(26)14-4-5-15-16(10-14)27-12-20-15/h4-5,10,12-13H,6-9,11H2,1-3H3
• InChIKey: PMVOZDKHPWLVNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({5-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC Traditional name: ({5-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• Synonyms: ({5-[1-(1,3-benzothiazol-6-ylcarbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.07541757
• LogD (pH = 7.4): 0.91220844
• Log P: 0.9635487
• Molar Refractivity: 108.1748 cm^3
• Polarizability: 41.279713 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.13
• LOG S: -3.42
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4