4-(2-methoxyphenoxy)-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 601792
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: c1(sc(nn1)CCC)N1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: CCCc1nnc(s1)N1CCC(CC1)(Oc1ccccc1OC)C(=O)O
• InChI: InChI=1S/C18H23N3O4S/c1-3-6-15-19-20-17(26-15)21-11-9-18(10-12-21,16(22)23)25-14-8-5-4-7-13(14)24-2/h4-5,7-8H,3,6,9-12H2,1-2H3,(H,22,23)
• InChIKey: ZCDNGVNRACCWKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxylic acid
• 别名: 4-(2-methoxyphenoxy)-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6399593
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1498727
• LogD (pH = 7.4): -0.32028976
• Log P: 3.0094254
• 摩尔折射率: 99.5315 cm^3
• 极化性: 37.526173 Å^3
• 极化表面积: 84.78 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: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.64
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 7