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

• ChemBase编号: 385233
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C2CN(CC2)Cc2ccc(OCC(=O)O)cc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)Cc1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C18H27N3O3/c1-19-8-10-21(11-9-19)16-6-7-20(13-16)12-15-2-4-17(5-3-15)24-14-18(22)23/h2-5,16H,6-14H2,1H3,(H,22,23)
• InChIKey: IBAGVFBWBTUAGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0924468
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.684765
• LogD (pH = 7.4): -2.044128
• Log P: -1.8233142
• 摩尔折射率: 93.7843 cm^3
• 极化性: 36.73233 Å^3
• 极化表面积: 56.25 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: 6
• 质子供体: 1
• Log P: -0.51
• LOG S: -3.27
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6