3-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-1λ6,2-benzothiazine-1,1-dione

• ChemBase编号: 674492
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S1(=O)(=O)NC(C(=O)N2CCC(c3nc(n[nH]3)C)CC2)Cc2c1cccc2
• Canonical SMILES: O=C(C1Cc2ccccc2S(=O)(=O)N1)N1CCC(CC1)c1[nH]nc(n1)C
• InChI: InChI=1S/C17H21N5O3S/c1-11-18-16(20-19-11)12-6-8-22(9-7-12)17(23)14-10-13-4-2-3-5-15(13)26(24,25)21-14/h2-5,12,14,21H,6-10H2,1H3,(H,18,19,20)
• InChIKey: IQJMVNHZOCRIKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-1λ^6,2-benzothiazine-1,1-dione
• IUPAC传统名: 3-[4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-1λ^6,2-benzothiazine-1,1-dione
• 别名: 3-{[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]carbonyl}-3,4-dihydro-2H-1,2-benzothiazine 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 9.084653
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8914029
• LogD (pH = 7.4): 0.88302857
• Log P: 0.89162236
• 摩尔折射率: 97.5905 cm^3
• 极化性: 37.43759 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.46
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 2