1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 626441
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C20H23N3O3/c1-14-3-4-17-16(11-14)15(2)18(26-17)12-22-8-5-20(6-9-22,19(24)25)23-10-7-21-13-23/h3-4,7,10-11,13H,5-6,8-9,12H2,1-2H3,(H,24,25)
• InChIKey: YMHCELMMFKNSGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.759418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52804214
• LogD (pH = 7.4): -0.039993376
• Log P: -0.029950263
• 摩尔折射率: 98.8986 cm^3
• 极化性: 38.832317 Å^3
• 极化表面积: 71.5 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: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -6.32
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 4