methyl 2-({3-[4-(pyridin-3-yl)piperazine-1-carbonyl]phenyl}amino)acetate

• ChemBase编号: 591349
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C(=O)(N1CCN(CC1)c1cnccc1)c1cc(NCC(=O)OC)ccc1
• Canonical SMILES: COC(=O)CNc1cccc(c1)C(=O)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C19H22N4O3/c1-26-18(24)14-21-16-5-2-4-15(12-16)19(25)23-10-8-22(9-11-23)17-6-3-7-20-13-17/h2-7,12-13,21H,8-11,14H2,1H3
• InChIKey: SXFQAVIUMMNLFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({3-[4-(pyridin-3-yl)piperazine-1-carbonyl]phenyl}amino)acetate
• IUPAC传统名: methyl 2-({3-[4-(pyridin-3-yl)piperazine-1-carbonyl]phenyl}amino)acetate
• 别名: methyl N-(3-{[4-(3-pyridinyl)-1-piperazinyl]carbonyl}phenyl)glycinate

理论计算性质

JChem

• Acid pKa: 15.322689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.60066307
• LogD (pH = 7.4): 0.88274366
• Log P: 0.8884611
• 摩尔折射率: 100.369 cm^3
• 极化性: 37.08147 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 0.8
• LOG S: -4.22
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5