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

• ChemBase编号: 567559
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S1(=O)(=O)NC(C(=O)N2CCC(c3n(ccn3)CC)CC2)Cc2c1cccc2
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)C1Cc2ccccc2S(=O)(=O)N1
• InChI: InChI=1S/C19H24N4O3S/c1-2-22-12-9-20-18(22)14-7-10-23(11-8-14)19(24)16-13-15-5-3-4-6-17(15)27(25,26)21-16/h3-6,9,12,14,16,21H,2,7-8,10-11,13H2,1H3
• InChIKey: FGTMYKMUWVFWMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.030885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34545347
• LogD (pH = 7.4): 0.99627113
• Log P: 1.0279711
• 摩尔折射率: 102.7047 cm^3
• 极化性: 40.124763 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.99
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3