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

• ChemBase编号: 377028
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(c2cnccc2)CCN(Cc2c(OC(C(=O)O)C)cccc2)CC1
• Canonical SMILES: OC(=O)C(Oc1ccccc1CN1CCN(CC1)c1cccnc1)C
• InChI: InChI=1S/C19H23N3O3/c1-15(19(23)24)25-18-7-3-2-5-16(18)14-21-9-11-22(12-10-21)17-6-4-8-20-13-17/h2-8,13,15H,9-12,14H2,1H3,(H,23,24)
• InChIKey: MYHNDRIFHUEZPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.624272
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3412224
• LogD (pH = 7.4): -0.48260185
• Log P: -0.24267519
• 摩尔折射率: 96.0341 cm^3
• 极化性: 36.879097 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: 1.71
• LOG S: -5.22
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6