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

• ChemBase编号: 522548
• 分子式: C14H20N4O4S
• 平均质量: 340.398
• 单一同位素质量: 340.12052614
• SMILES: c1(c(nc(s1)CCNC(=O)C1CN(C(=O)N)CCC1)C)C(=O)O
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCc1sc(c(n1)C)C(=O)O
• InChI: InChI=1S/C14H20N4O4S/c1-8-11(13(20)21)23-10(17-8)4-5-16-12(19)9-3-2-6-18(7-9)14(15)22/h9H,2-7H2,1H3,(H2,15,22)(H,16,19)(H,20,21)
• InChIKey: XWKCURRGXJCICT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0443845
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0813377
• LogD (pH = 7.4): -4.125462
• Log P: -0.6558926
• 摩尔折射率: 83.362 cm^3
• 极化性: 31.815712 Å^3
• 极化表面积: 125.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.92
• LOG S: -2.21
• 极化表面积: 125.62 Å^2
• 可自由旋转的化学键: 5