1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 754007
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c1(sc(nn1)CC)N1CCC(C(=O)O)(Oc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: CCc1nnc(s1)N1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C20H21N3O3S/c1-2-17-21-22-19(27-17)23-11-9-20(10-12-23,18(24)25)26-16-8-7-14-5-3-4-6-15(14)13-16/h3-8,13H,2,9-12H2,1H3,(H,24,25)
• InChIKey: OHKQOHSKJMFKJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• 别名: 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-naphthyloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9376853
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1411788
• LogD (pH = 7.4): 0.5175115
• Log P: 3.7120047
• 摩尔折射率: 104.9175 cm^3
• 极化性: 40.57996 Å^3
• 极化表面积: 75.55 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: 1
• Log P: 3.32
• LOG S: -4.44
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5