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

• ChemBase编号: 709248
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(c2cnccc2)CCN(Cc2ccc(OCC(=O)O)cc2)CC1
• Canonical SMILES: OC(=O)COc1ccc(cc1)CN1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C18H21N3O3/c22-18(23)14-24-17-5-3-15(4-6-17)13-20-8-10-21(11-9-20)16-2-1-7-19-12-16/h1-7,12H,8-11,13-14H2,(H,22,23)
• InChIKey: SKWIGYVHTBKWPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1881156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.99969274
• LogD (pH = 7.4): -1.0463024
• Log P: -0.90152466
• 摩尔折射率: 91.5402 cm^3
• 极化性: 35.039684 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -4.82
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6