1-[(6-ethoxypyridin-3-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 519224
• 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(Cc2cnc(cc2)OCC)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1ccc(nc1)OCC)C(=O)O
• InChI: InChI=1S/C17H24N2O3/c1-3-8-17(16(20)21)9-5-10-19(13-17)12-14-6-7-15(18-11-14)22-4-2/h3,6-7,11H,1,4-5,8-10,12-13H2,2H3,(H,20,21)
• InChIKey: VMXPDVCFUHZJIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-ethoxypyridin-3-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(6-ethoxypyridin-3-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[(6-ethoxy-3-pyridinyl)methyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1198487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12934393
• LogD (pH = 7.4): 0.1230152
• Log P: 0.13015237
• 摩尔折射率: 85.9441 cm^3
• 极化性: 33.272835 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -5.84
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7