2-(2-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl}-4-(pyridin-2-yl)phenoxy)acetic acid

• ChemBase编号: 656700
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(cc(c2ncccc2)ccc1OCC(=O)O)CN1CC(N(CC1)C)CO
• Canonical SMILES: OCC1CN(CCN1C)Cc1cc(ccc1OCC(=O)O)c1ccccn1
• InChI: InChI=1S/C20H25N3O4/c1-22-8-9-23(12-17(22)13-24)11-16-10-15(18-4-2-3-7-21-18)5-6-19(16)27-14-20(25)26/h2-7,10,17,24H,8-9,11-14H2,1H3,(H,25,26)
• InChIKey: DLVFNFOXXKDKQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl}-4-(pyridin-2-yl)phenoxy)acetic acid
• IUPAC传统名: 2-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl}-4-(pyridin-2-yl)phenoxyacetic acid
• 别名: (2-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methyl}-4-pyridin-2-ylphenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.2771626
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4963645
• LogD (pH = 7.4): -1.5456462
• Log P: -1.4735363
• 摩尔折射率: 101.7684 cm^3
• 极化性: 41.073353 Å^3
• 极化表面积: 86.13 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: 7
• 质子供体: 2
• Log P: 0.34
• LOG S: -4.27
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 7