1-[(6-ethoxypyridin-3-yl)methyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 401056
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(CC1)Cc1cnc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cn1)CN1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C18H24N4O3/c1-3-25-16-5-4-15(12-20-16)13-21-9-6-18(7-10-21,17(23)24)22-11-8-19-14(22)2/h4-5,8,11-12H,3,6-7,9-10,13H2,1-2H3,(H,23,24)
• InChIKey: XQMDCJMGFZNULQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-ethoxypyridin-3-yl)methyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(6-ethoxypyridin-3-yl)methyl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(6-ethoxypyridin-3-yl)methyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0422356
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.134603
• LogD (pH = 7.4): -1.0675422
• Log P: -1.1109748
• 摩尔折射率: 93.9067 cm^3
• 极化性: 36.18127 Å^3
• 极化表面积: 80.48 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: 6
• 质子供体: 1
• Log P: 1.24
• LOG S: -4.84
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 6