3-[6-(dimethylamino)pyridin-3-yl]-5-(morpholine-4-sulfonyl)benzoic acid

• ChemBase编号: 463070
• 分子式: C18H21N3O5S
• 平均质量: 391.44144
• 单一同位素质量: 391.12019179
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cnc(N(C)C)cc1)N1CCOCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C18H21N3O5S/c1-20(2)17-4-3-13(12-19-17)14-9-15(18(22)23)11-16(10-14)27(24,25)21-5-7-26-8-6-21/h3-4,9-12H,5-8H2,1-2H3,(H,22,23)
• InChIKey: JFIWFZZYBZHGSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-(dimethylamino)pyridin-3-yl]-5-(morpholine-4-sulfonyl)benzoic acid
• IUPAC传统名: 3-[6-(dimethylamino)pyridin-3-yl]-5-(morpholine-4-sulfonyl)benzoic acid
• 别名: 3-[6-(dimethylamino)pyridin-3-yl]-5-(morpholin-4-ylsulfonyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6510327
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.1437424
• LogD (pH = 7.4): -1.3240986
• Log P: -0.06307619
• 摩尔折射率: 102.0614 cm^3
• 极化性: 40.153534 Å^3
• 极化表面积: 100.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.17
• 极化表面积: 100.04 Å^2
• 可自由旋转的化学键: 4