methyl 4-{4-[3-(pyridin-3-yl)propanoyl]piperazin-1-yl}benzoate

• ChemBase编号: 652441
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)CCc2cnccc2)CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C20H23N3O3/c1-26-20(25)17-5-7-18(8-6-17)22-11-13-23(14-12-22)19(24)9-4-16-3-2-10-21-15-16/h2-3,5-8,10,15H,4,9,11-14H2,1H3
• InChIKey: PCVISXDRYOIPMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[3-(pyridin-3-yl)propanoyl]piperazin-1-yl}benzoate
• IUPAC传统名: methyl 4-{4-[3-(pyridin-3-yl)propanoyl]piperazin-1-yl}benzoate
• 别名: methyl 4-{4-[3-(3-pyridinyl)propanoyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1280723
• LogD (pH = 7.4): 2.218694
• Log P: 2.2200167
• 摩尔折射率: 99.9992 cm^3
• 极化性: 37.954918 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.13
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6