(3E)-2-[4-(2-methoxybenzoyl)piperazin-1-yl]hept-3-enoic acid

• ChemBase编号: 654019
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(C(=O)O)/C=C/CCC)CC1
• Canonical SMILES: CCC/C=C/C(N1CCN(CC1)C(=O)c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-3-4-5-9-16(19(23)24)20-11-13-21(14-12-20)18(22)15-8-6-7-10-17(15)25-2/h5-10,16H,3-4,11-14H2,1-2H3,(H,23,24)/b9-5+
• InChIKey: XVPFBPJKVKFDBM-WEVVVXLNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2037448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.02053517
• LogD (pH = 7.4): -0.34351733
• Log P: 0.028787363
• 摩尔折射率: 97.3112 cm^3
• 极化性: 37.015553 Å^3
• 极化表面积: 70.08 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: 3.07
• LOG S: -6.42
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7