2-(2-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)propanoic acid

• ChemBase编号: 465203
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(OC(C(=O)O)C)cccc1)CN1CCN(Cc2cnccc2)CC1
• Canonical SMILES: OC(=O)C(Oc1ccccc1CN1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C20H25N3O3/c1-16(20(24)25)26-19-7-3-2-6-18(19)15-23-11-9-22(10-12-23)14-17-5-4-8-21-13-17/h2-8,13,16H,9-12,14-15H2,1H3,(H,24,25)
• InChIKey: PEFFNBCBBJHASS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)propanoic acid
• IUPAC传统名: 2-(2-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)propanoic acid
• 别名: 2-(2-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)propanoic acid

理论计算性质

JChem

• Acid pKa: 1.3854383
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5628806
• LogD (pH = 7.4): -0.7091482
• Log P: -0.56352514
• 摩尔折射率: 100.1482 cm^3
• 极化性: 39.10074 Å^3
• 极化表面积: 65.9 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: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.93
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7