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

• ChemBase编号: 403138
• 分子式: C21H23N3O3S
• 平均质量: 397.49062
• 单一同位素质量: 397.14601261
• SMILES: c1(sc(nn1)CCC)N1CCC(C(=O)O)(Oc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: CCCc1nnc(s1)N1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C21H23N3O3S/c1-2-5-18-22-23-20(28-18)24-12-10-21(11-13-24,19(25)26)27-17-9-8-15-6-3-4-7-16(15)14-17/h3-4,6-9,14H,2,5,10-13H2,1H3,(H,25,26)
• InChIKey: MMECLNQOINCDJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9360912
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.584262
• LogD (pH = 7.4): 0.96125084
• Log P: 4.1565733
• 摩尔折射率: 109.5185 cm^3
• 极化性: 42.419018 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.99
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6