3-propyl-1-[3-(pyridin-4-yl)propanoyl]piperidine-3-carboxylic acid

• ChemBase编号: 466040
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C1(C(=O)O)(CN(C(=O)CCc2ccncc2)CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)CCc1ccncc1)C(=O)O
• InChI: InChI=1S/C17H24N2O3/c1-2-8-17(16(21)22)9-3-12-19(13-17)15(20)5-4-14-6-10-18-11-7-14/h6-7,10-11H,2-5,8-9,12-13H2,1H3,(H,21,22)
• InChIKey: QYFJBMMGTQMHOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-propyl-1-[3-(pyridin-4-yl)propanoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-propyl-1-[3-(pyridin-4-yl)propanoyl]piperidine-3-carboxylic acid
• 别名: 3-propyl-1-(3-pyridin-4-ylpropanoyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1889963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90331864
• LogD (pH = 7.4): -0.7418282
• Log P: 1.183001
• 摩尔折射率: 83.3562 cm^3
• 极化性: 32.52888 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -1.91
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 6