4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 742774
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C1(N(CCN(C1)Cc1cc2c(OC(C2)(C)C)cc1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C17H24N2O3/c1-17(2)9-13-8-12(4-5-15(13)22-17)10-19-7-6-18(3)14(11-19)16(20)21/h4-5,8,14H,6-7,9-11H2,1-3H3,(H,20,21)
• InChIKey: SMYBFBWKJWLFQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.5884716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6981052
• LogD (pH = 7.4): -0.7106503
• Log P: -0.6971526
• 摩尔折射率: 85.3105 cm^3
• 极化性: 33.285854 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -4.89
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3