4-[(8-methoxy-2H-chromen-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 673625
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: C1(N(CCN(C1)CC1=Cc2c(OC1)c(OC)ccc2)C)C(=O)O
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C17H22N2O4/c1-18-6-7-19(10-14(18)17(20)21)9-12-8-13-4-3-5-15(22-2)16(13)23-11-12/h3-5,8,14H,6-7,9-11H2,1-2H3,(H,20,21)
• InChIKey: AKUPRORZYNITRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(8-methoxy-2H-chromen-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[(8-methoxy-2H-chromen-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[(8-methoxy-2H-chromen-3-yl)methyl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.49965048
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5012462
• LogD (pH = 7.4): -1.5163475
• Log P: -1.5010761
• 摩尔折射率: 87.5211 cm^3
• 极化性: 33.887203 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -4.88
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4