ethyl 2-({2-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl}amino)acetate

• ChemBase编号: 642427
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C(=O)(c1c(NCC(=O)OCC)cccc1)N1CCN(CC2OCCC2)CC1
• Canonical SMILES: CCOC(=O)CNc1ccccc1C(=O)N1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C20H29N3O4/c1-2-26-19(24)14-21-18-8-4-3-7-17(18)20(25)23-11-9-22(10-12-23)15-16-6-5-13-27-16/h3-4,7-8,16,21H,2,5-6,9-15H2,1H3
• InChIKey: VBHKJAZNXUUNHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({2-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl}amino)acetate
• IUPAC传统名: ethyl 2-({2-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl}amino)acetate
• 别名: ethyl [(2-{[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]carbonyl}phenyl)amino]acetate

理论计算性质

JChem

• Acid pKa: 13.363093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22826925
• LogD (pH = 7.4): 1.5214711
• Log P: 1.6404103
• 摩尔折射率: 105.0307 cm^3
• 极化性: 39.789574 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.63
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8