1-(2-{[1-(2-methoxy-5-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}acetyl)piperidine-4-carboxylic acid

• ChemBase编号: 233875
• 分子式: C17H21N5O4S
• 平均质量: 391.44474
• 单一同位素质量: 391.13142518
• SMILES: n1(c(nnn1)SCC(=O)N1CCC(C(=O)O)CC1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1nnnc1SCC(=O)N1CCC(CC1)C(=O)O)C
• InChI: InChI=1S/C17H21N5O4S/c1-11-3-4-14(26-2)13(9-11)22-17(18-19-20-22)27-10-15(23)21-7-5-12(6-8-21)16(24)25/h3-4,9,12H,5-8,10H2,1-2H3,(H,24,25)
• InChIKey: LZXKQJZVBAAUMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[1-(2-methoxy-5-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}acetyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-{[1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrazol-5-yl]sulfanyl}acetyl)piperidine-4-carboxylic acid
• 别名: 1-({[1-(2-methoxy-5-methylphenyl)-1H-tetrazol-5-yl]thio}acetyl)piperidine-4-carboxylic acid

登记号

• MDL号: MFCD04627149
• PubChem SID: 164289785
• PubChem CID: 2406751

理论计算性质

• Acid pKa: 3.6795275
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.25952804
• LogD (pH = 7.4): -1.7545491
• Log P: 1.559057
• 摩尔折射率: 102.9592 cm^3
• 极化性: 38.829338 Å^3
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.645

产品相关信息

• 纯度: 95%