1-[5-(ethylcarbamoyl)pyridin-2-yl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 441548
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C1(C(=O)O)(Oc2c(C)cccc2)CCN(c2ncc(C(=O)NCC)cc2)CC1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1CCC(CC1)(Oc1ccccc1C)C(=O)O
• InChI: InChI=1S/C21H25N3O4/c1-3-22-19(25)16-8-9-18(23-14-16)24-12-10-21(11-13-24,20(26)27)28-17-7-5-4-6-15(17)2/h4-9,14H,3,10-13H2,1-2H3,(H,22,25)(H,26,27)
• InChIKey: GHPPRCMQWOVRNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(ethylcarbamoyl)pyridin-2-yl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[5-(ethylcarbamoyl)pyridin-2-yl]-4-(2-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-{5-[(ethylamino)carbonyl]pyridin-2-yl}-4-(2-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4943159
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8462906
• LogD (pH = 7.4): -0.55696595
• Log P: 1.4474099
• 摩尔折射率: 106.5167 cm^3
• 极化性: 39.980015 Å^3
• 极化表面积: 91.76 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: 2
• Log P: 2.93
• LOG S: -4.5
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 6