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

• ChemBase编号: 415493
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)CCc2ccncc2)CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C20H23N3O3/c1-26-20(25)17-3-5-18(6-4-17)22-12-14-23(15-13-22)19(24)7-2-16-8-10-21-11-9-16/h3-6,8-11H,2,7,12-15H2,1H3
• InChIKey: LSCXWDKDVYEEJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[3-(pyridin-4-yl)propanoyl]piperazin-1-yl}benzoate
• IUPAC传统名: methyl 4-{4-[3-(pyridin-4-yl)propanoyl]piperazin-1-yl}benzoate
• 别名: methyl 4-{4-[3-(4-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): 2.1034184
• LogD (pH = 7.4): 2.2182753
• Log P: 2.2200167
• 摩尔折射率: 99.9992 cm^3
• 极化性: 37.954765 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