1-(2-methyl-1-benzofuran-5-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 560748
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)c2cc3cc(oc3cc2)C)CC1
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C19H19N3O4/c1-13-11-15-12-14(3-4-16(15)26-13)17(23)21-9-5-19(6-10-21,18(24)25)22-8-2-7-20-22/h2-4,7-8,11-12H,5-6,9-10H2,1H3,(H,24,25)
• InChIKey: FNQFVZSYGASUNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5656533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.370002
• LogD (pH = 7.4): -1.786069
• Log P: 1.4315066
• 摩尔折射率: 105.4694 cm^3
• 极化性: 36.55499 Å^3
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.06
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 3