methyl 4-{4-[6-(1-hydroxyethyl)pyridin-2-yl]piperazin-1-yl}benzoate

• ChemBase编号: 635228
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1c(N2CCN(c3ccc(C(=O)OC)cc3)CC2)cccc1C(O)C
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)c1cccc(n1)C(O)C
• InChI: InChI=1S/C19H23N3O3/c1-14(23)17-4-3-5-18(20-17)22-12-10-21(11-13-22)16-8-6-15(7-9-16)19(24)25-2/h3-9,14,23H,10-13H2,1-2H3
• InChIKey: OJSFPARPHCCZHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[6-(1-hydroxyethyl)pyridin-2-yl]piperazin-1-yl}benzoate
• IUPAC传统名: methyl 4-{4-[6-(1-hydroxyethyl)pyridin-2-yl]piperazin-1-yl}benzoate
• 别名: methyl 4-{4-[6-(1-hydroxyethyl)-2-pyridinyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• Acid pKa: 14.157604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5240674
• LogD (pH = 7.4): 3.0681765
• Log P: 3.0826778
• 摩尔折射率: 98.0047 cm^3
• 极化性: 36.66108 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.29
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5