3-(prop-2-en-1-yl)-1-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperidine-3-carboxylic acid

• ChemBase编号: 835413
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(N2CC(C(=O)O)(CC=C)CCC2)nccc1)C(=O)N1CCCC1
• Canonical SMILES: C=CCC1(CCCN(C1)c1ncccc1C(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C19H25N3O3/c1-2-8-19(18(24)25)9-6-13-22(14-19)16-15(7-5-10-20-16)17(23)21-11-3-4-12-21/h2,5,7,10H,1,3-4,6,8-9,11-14H2,(H,24,25)
• InChIKey: SSRADXXYRXJPDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(prop-2-en-1-yl)-1-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(prop-2-en-1-yl)-1-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[3-(1-pyrrolidinylcarbonyl)-2-pyridinyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9204848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.94189644
• LogD (pH = 7.4): -0.5922284
• Log P: 1.2127419
• 摩尔折射率: 97.031 cm^3
• 极化性: 36.176907 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.47
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5