4-(4-methyl-1H-pyrazol-1-yl)-1-(2-methylfuran-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 375049
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2c(occ2)C)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)c1ccoc1C)C(=O)O
• InChI: InChI=1S/C16H19N3O4/c1-11-9-17-19(10-11)16(15(21)22)4-6-18(7-5-16)14(20)13-3-8-23-12(13)2/h3,8-10H,4-7H2,1-2H3,(H,21,22)
• InChIKey: JXFTUONAFFWZBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-(2-methylfuran-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-methylfuran-3-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(2-methyl-3-furoyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9620478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48304072
• LogD (pH = 7.4): -2.1151128
• Log P: 1.0683395
• 摩尔折射率: 94.1829 cm^3
• 极化性: 30.90051 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: 1.31
• LOG S: -2.63
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 3