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

• ChemBase编号: 478440
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: S1(=O)(=O)NC(C(=O)N2CCC(c3n[nH]cc3)CC2)Cc2c1cccc2
• Canonical SMILES: O=C(C1Cc2ccccc2S(=O)(=O)N1)N1CCC(CC1)c1cc[nH]n1
• InChI: InChI=1S/C17H20N4O3S/c22-17(21-9-6-12(7-10-21)14-5-8-18-19-14)15-11-13-3-1-2-4-16(13)25(23,24)20-15/h1-5,8,12,15,20H,6-7,9-11H2,(H,18,19)
• InChIKey: CSFMFHFRRGLRAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.030783
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.878344
• LogD (pH = 7.4): 0.87754625
• Log P: 0.8784466
• 摩尔折射率: 93.9428 cm^3
• 极化性: 36.529266 Å^3
• 极化表面积: 95.16 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: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.76
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 2