2-[4-(pyridin-2-yl)-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy]acetic acid

• ChemBase编号: 498535
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(cc(c2ncccc2)ccc1OCC(=O)O)CN1CC(N(CC1)C)(C)C
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCN(C(C1)(C)C)C)c1ccccn1
• InChI: InChI=1S/C21H27N3O3/c1-21(2)15-24(11-10-23(21)3)13-17-12-16(18-6-4-5-9-22-18)7-8-19(17)27-14-20(25)26/h4-9,12H,10-11,13-15H2,1-3H3,(H,25,26)
• InChIKey: MHKNWDDIAPCWTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.308182
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.17379533
• LogD (pH = 7.4): -0.15415515
• Log P: -0.1439078
• 摩尔折射率: 104.8629 cm^3
• 极化性: 42.306744 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: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -5.15
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6