1-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 762625
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)CCn2c(=O)cccc2C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C18H22N4O4/c1-14-4-2-5-16(24)21(14)11-6-15(23)20-12-7-18(8-13-20,17(25)26)22-10-3-9-19-22/h2-5,9-10H,6-8,11-13H2,1H3,(H,25,26)
• InChIKey: IKJPLKKHTZEEKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[3-(2-methyl-6-oxopyridin-1-yl)propanoyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propanoyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.687888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.080826
• LogD (pH = 7.4): -3.5733132
• Log P: -0.3750961
• 摩尔折射率: 107.7095 cm^3
• 极化性: 35.824123 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.13
• 极化表面积: 97.43 Å^2
• 可自由旋转的化学键: 5