1-(ethylcarbamoyl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 636823
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)cccc3)CCN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C19H22N2O4/c1-2-20-18(24)21-11-9-19(10-12-21,17(22)23)25-16-8-7-14-5-3-4-6-15(14)13-16/h3-8,13H,2,9-12H2,1H3,(H,20,24)(H,22,23)
• InChIKey: IFLITDVMYJQFFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(ethylcarbamoyl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(ethylcarbamoyl)-4-(naphthalen-2-yloxy)piperidine-4-carboxylic acid
• 别名: 1-[(ethylamino)carbonyl]-4-(2-naphthyloxy)-4-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.968499
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.472069
• LogD (pH = 7.4): -1.1650399
• Log P: 2.0118208
• 摩尔折射率: 93.1401 cm^3
• 极化性: 37.202267 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.44
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4