1-[4-(piperidin-1-yl)benzoyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 412876
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)c2ccc(N3CCCCC3)cc2)CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)c1ccc(cc1)N1CCCCC1)C(=O)O
• InChI: InChI=1S/C21H28N2O3/c1-2-11-21(20(25)26)12-6-15-23(16-21)19(24)17-7-9-18(10-8-17)22-13-4-3-5-14-22/h2,7-10H,1,3-6,11-16H2,(H,25,26)
• InChIKey: GOZUXQMYDOZXTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(piperidin-1-yl)benzoyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[4-(piperidin-1-yl)benzoyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-(4-piperidin-1-ylbenzoyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.461056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2425456
• LogD (pH = 7.4): 0.57833195
• Log P: 2.8653529
• 摩尔折射率: 103.4754 cm^3
• 极化性: 38.893917 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.2
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5