4-methyl-2-{2-[3-(1-methylpiperidin-3-yl)propanamido]ethyl}-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 853554
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: c1(c(nc(s1)CCNC(=O)CCC1CN(CCC1)C)C)C(=O)O
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C16H25N3O3S/c1-11-15(16(21)22)23-14(18-11)7-8-17-13(20)6-5-12-4-3-9-19(2)10-12/h12H,3-10H2,1-2H3,(H,17,20)(H,21,22)
• InChIKey: VABWFIJQNNYSTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{2-[3-(1-methylpiperidin-3-yl)propanamido]ethyl}-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 4-methyl-2-{2-[3-(1-methylpiperidin-3-yl)propanamido]ethyl}-1,3-thiazole-5-carboxylic acid
• 别名: 4-methyl-2-(2-{[3-(1-methyl-3-piperidinyl)propanoyl]amino}ethyl)-1,3-thiazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0443828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7260345
• LogD (pH = 7.4): -1.7320223
• Log P: -1.7253735
• 摩尔折射率: 89.6672 cm^3
• 极化性: 34.536293 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.96
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 7