5-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]thiophene-2-carboxylic acid

• ChemBase编号: 760594
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c1(sc(cc1)C(=O)O)C(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C16H19N3O3S/c1-2-18-10-7-17-14(18)11-5-8-19(9-6-11)15(20)12-3-4-13(23-12)16(21)22/h3-4,7,10-11H,2,5-6,8-9H2,1H3,(H,21,22)
• InChIKey: ULFAAGBUALSYKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]thiophene-2-carboxylic acid
• 别名: 5-{[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.292679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4729477
• LogD (pH = 7.4): -0.5623426
• Log P: 0.51841265
• 摩尔折射率: 87.697 cm^3
• 极化性: 32.756554 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.81
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4