3-(3-methoxypropyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 664427
• 分子式: C15H22N2O4S
• 平均质量: 326.41118
• 单一同位素质量: 326.13002819
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CCCOC)c(ncs1)C
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)c1scnc1C)C(=O)O
• InChI: InChI=1S/C15H22N2O4S/c1-11-12(22-10-16-11)13(18)17-7-3-5-15(9-17,14(19)20)6-4-8-21-2/h10H,3-9H2,1-2H3,(H,19,20)
• InChIKey: WTJRHUOXUIJWLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methoxypropyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-(3-methoxypropyl)-1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.336042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.117123485
• LogD (pH = 7.4): -1.8625263
• Log P: 1.0744582
• 摩尔折射率: 83.1246 cm^3
• 极化性: 31.730309 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: -0.44
• LOG S: -2.52
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 6