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

• ChemBase编号: 734248
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: c1(c(nc(s1)CCNC(=O)C1CN(C(=O)CC)CCC1)C)C(=O)O
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)NCCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C16H23N3O4S/c1-3-13(20)19-8-4-5-11(9-19)15(21)17-7-6-12-18-10(2)14(24-12)16(22)23/h11H,3-9H2,1-2H3,(H,17,21)(H,22,23)
• InChIKey: GPZALDXJSIYUPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0444033
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0472562
• LogD (pH = 7.4): -3.0913806
• Log P: 0.3781888
• 摩尔折射率: 89.3122 cm^3
• 极化性: 34.29477 Å^3
• 极化表面积: 99.6 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: 2
• Log P: 0.86
• LOG S: -2.51
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 6