3-(2-methoxyethyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 642976
• 分子式: C14H22N2O3S
• 平均质量: 298.40108
• 单一同位素质量: 298.13511357
• SMILES: C1(C(=O)O)(CN(Cc2c(ncs2)C)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1scnc1C)C(=O)O
• InChI: InChI=1S/C14H22N2O3S/c1-11-12(20-10-15-11)8-16-6-3-4-14(9-16,13(17)18)5-7-19-2/h10H,3-9H2,1-2H3,(H,17,18)
• InChIKey: ALDLHVPRGSCDOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7438512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4608883
• LogD (pH = 7.4): -1.4600865
• Log P: -1.4567716
• 摩尔折射率: 78.1945 cm^3
• 极化性: 30.331232 Å^3
• 极化表面积: 62.66 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: 0.69
• LOG S: -4.04
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6