(3E)-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}hept-3-enoic acid

• ChemBase编号: 668559
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(C(=O)O)/C=C/CCC)CCN(Cc2ncccc2C)CC1
• Canonical SMILES: CCC/C=C/C(N1CCN(CC1)Cc1ncccc1C)C(=O)O
• InChI: InChI=1S/C18H27N3O2/c1-3-4-5-8-17(18(22)23)21-12-10-20(11-13-21)14-16-15(2)7-6-9-19-16/h5-9,17H,3-4,10-14H2,1-2H3,(H,22,23)/b8-5+
• InChIKey: HIJFYAWFBYUYQH-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}hept-3-enoic acid
• IUPAC传统名: (3E)-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}hept-3-enoic acid
• 别名: (3E)-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}hept-3-enoic acid

理论计算性质

JChem

• Acid pKa: 1.4677941
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06377678
• LogD (pH = 7.4): 0.06983157
• Log P: 0.10031913
• 摩尔折射率: 92.881 cm^3
• 极化性: 35.88365 Å^3
• 极化表面积: 56.67 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: 2.33
• LOG S: -4.28
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7