4-(2-methoxyphenoxy)-1-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid

• ChemBase编号: 402706
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: s1c(nnc1C(C)C)N1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)c1nnc(s1)C(C)C)C(=O)O
• InChI: InChI=1S/C18H23N3O4S/c1-12(2)15-19-20-17(26-15)21-10-8-18(9-11-21,16(22)23)25-14-7-5-4-6-13(14)24-3/h4-7,12H,8-11H2,1-3H3,(H,22,23)
• InChIKey: PTGSMKBDIPFZPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5801878
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1907765
• LogD (pH = 7.4): -0.24290948
• Log P: 3.107843
• 摩尔折射率: 99.505 cm^3
• 极化性: 37.526302 Å^3
• 极化表面积: 84.78 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: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.49
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 6