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

• ChemBase编号: 850820
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)Cc2cn(cc2)C)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)Cc1ccn(c1)C)C(=O)O
• InChI: InChI=1S/C17H22N4O3/c1-13-10-18-21(11-13)17(16(23)24)4-7-20(8-5-17)15(22)9-14-3-6-19(2)12-14/h3,6,10-12H,4-5,7-9H2,1-2H3,(H,23,24)
• InChIKey: XAOOKKSZZYQAPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.807182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6910377
• LogD (pH = 7.4): -2.2505722
• Log P: 1.0122582
• 摩尔折射率: 100.2267 cm^3
• 极化性: 33.73029 Å^3
• 极化表面积: 80.36 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: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.5
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 4