1-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 577743
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C1(C(=O)O)(CN(C(=O)CN(Cc2ncccc2)C)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)CN(Cc1ccccn1)C)C(=O)O
• InChI: InChI=1S/C18H25N3O3/c1-3-8-18(17(23)24)9-6-11-21(14-18)16(22)13-20(2)12-15-7-4-5-10-19-15/h3-5,7,10H,1,6,8-9,11-14H2,2H3,(H,23,24)
• InChIKey: RAVUXXZFMCJXOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[N-methyl-N-(pyridin-2-ylmethyl)glycyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9536707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7508833
• LogD (pH = 7.4): -1.8805892
• Log P: -0.68485874
• 摩尔折射率: 91.5968 cm^3
• 极化性: 35.650272 Å^3
• 极化表面积: 73.74 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: 1.61
• LOG S: -1.69
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 7