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

• ChemBase编号: 613277
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C1(n2nccc2)(C(=O)O)CCN(CC1)Cc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccc2c(c1)CC(O2)(C)C)n1cccn1
• InChI: InChI=1S/C20H25N3O3/c1-19(2)13-16-12-15(4-5-17(16)26-19)14-22-10-6-20(7-11-22,18(24)25)23-9-3-8-21-23/h3-5,8-9,12H,6-7,10-11,13-14H2,1-2H3,(H,24,25)
• InChIKey: PPWOJNSAJIDKLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2051098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29400074
• LogD (pH = 7.4): -0.30844277
• Log P: -0.2932018
• 摩尔折射率: 109.9793 cm^3
• 极化性: 38.166252 Å^3
• 极化表面积: 67.59 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: 2.86
• LOG S: -6.3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4