3-(3-methylbut-2-en-1-yl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 698289
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C1(C(=O)O)(CN(Cc2ccncc2)CCC1)CC=C(C)C
• Canonical SMILES: CC(=CCC1(CCCN(C1)Cc1ccncc1)C(=O)O)C
• InChI: InChI=1S/C17H24N2O2/c1-14(2)4-8-17(16(20)21)7-3-11-19(13-17)12-15-5-9-18-10-6-15/h4-6,9-10H,3,7-8,11-13H2,1-2H3,(H,20,21)
• InChIKey: GRDSXAVAIKLBKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylbut-2-en-1-yl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methylbut-2-en-1-yl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
• 别名: 3-(3-methyl-2-buten-1-yl)-1-(4-pyridinylmethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7995677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.039610367
• LogD (pH = 7.4): -0.036528677
• Log P: -0.034092877
• 摩尔折射率: 84.3743 cm^3
• 极化性: 32.5905 Å^3
• 极化表面积: 53.43 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: 2.69
• LOG S: -4.37
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5