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

• ChemBase编号: 624670
• 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(c3ncc[nH]3)CC2)Cc2c1cccc2
• Canonical SMILES: O=C(C1Cc2ccccc2S(=O)(=O)N1)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C17H20N4O3S/c22-17(21-9-5-12(6-10-21)16-18-7-8-19-16)14-11-13-3-1-2-4-15(13)25(23,24)20-14/h1-4,7-8,12,14,20H,5-6,9-11H2,(H,18,19)
• InChIKey: HKGUJUAANKQZCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.030334
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.32077992
• LogD (pH = 7.4): 0.40134114
• Log P: 0.44748715
• 摩尔折射率: 93.0594 cm^3
• 极化性: 36.53572 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: 0.35
• LOG S: -3.44
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 2