1-[(2-ethylpyrimidin-5-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 721186
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(Cc2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(CC1)(Oc1ccccc1OC)C(=O)O
• InChI: InChI=1S/C20H25N3O4/c1-3-18-21-12-15(13-22-18)14-23-10-8-20(9-11-23,19(24)25)27-17-7-5-4-6-16(17)26-2/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,24,25)
• InChIKey: LJYTYOZGFZEEDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethylpyrimidin-5-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2-ethylpyrimidin-5-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(2-ethylpyrimidin-5-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7584515
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7953475
• LogD (pH = 7.4): -0.9635095
• Log P: -0.7946429
• 摩尔折射率: 101.0881 cm^3
• 极化性: 39.14912 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.49
• LOG S: -5.25
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 7