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

• ChemBase编号: 795595
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(Cc2c(c3c(o2)cccc3)C)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)Cc1oc2c(c1C)cccc2)C(=O)O
• InChI: InChI=1S/C20H23N3O3/c1-14-11-21-23(12-14)20(19(24)25)7-9-22(10-8-20)13-18-15(2)16-5-3-4-6-17(16)26-18/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,25)
• InChIKey: HWNWXQXZDJRRJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.859632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22681291
• LogD (pH = 7.4): 0.22998087
• Log P: 0.23279884
• 摩尔折射率: 109.9505 cm^3
• 极化性: 38.827686 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: 3.28
• LOG S: -6.65
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 4