3-(3-methoxypropyl)-1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 543336
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: N1(C(=O)c2cc3nc(sc3cc2)C)CC(C(=O)O)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)c1ccc2c(c1)nc(s2)C)C(=O)O
• InChI: InChI=1S/C19H24N2O4S/c1-13-20-15-11-14(5-6-16(15)26-13)17(22)21-9-3-7-19(12-21,18(23)24)8-4-10-25-2/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,23,24)
• InChIKey: LUOVMXFOSWAJIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methoxypropyl)-1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-(3-methoxypropyl)-1-[(2-methyl-1,3-benzothiazol-5-yl)carbonyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.5378246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4054312
• LogD (pH = 7.4): -0.36607903
• Log P: 2.4151466
• 摩尔折射率: 99.052 cm^3
• 极化性: 39.131886 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.85
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 6