2-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-2-[4-(propan-2-yloxy)phenyl]acetic acid

• ChemBase编号: 695277
• 分子式: C19H30N2O5
• 平均质量: 366.4519
• 单一同位素质量: 366.21547207
• SMILES: N1(C(C(=O)O)c2ccc(OC(C)C)cc2)CCN(CC1)CCOCCO
• Canonical SMILES: OCCOCCN1CCN(CC1)C(c1ccc(cc1)OC(C)C)C(=O)O
• InChI: InChI=1S/C19H30N2O5/c1-15(2)26-17-5-3-16(4-6-17)18(19(23)24)21-9-7-20(8-10-21)11-13-25-14-12-22/h3-6,15,18,22H,7-14H2,1-2H3,(H,23,24)
• InChIKey: MMSFQJWCEZYCFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}-2-[4-(propan-2-yloxy)phenyl]acetic acid
• IUPAC传统名: {4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}(4-isopropoxyphenyl)acetic acid
• 别名: {4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}(4-isopropoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.8980327
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3564942
• LogD (pH = 7.4): -1.5083119
• Log P: -1.3560266
• 摩尔折射率: 99.4471 cm^3
• 极化性: 39.10522 Å^3
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.67
• LOG S: -4.51
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 10