2-(3-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}phenoxy)acetamide

• ChemBase编号: 464602
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C(=O)(N1C(CCN2C(=O)CCC2)CCCC1)c1cc(OCC(=O)N)ccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C20H27N3O4/c21-18(24)14-27-17-7-3-5-15(13-17)20(26)23-11-2-1-6-16(23)9-12-22-10-4-8-19(22)25/h3,5,7,13,16H,1-2,4,6,8-12,14H2,(H2,21,24)
• InChIKey: QUFGPWUUANBVMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}phenoxy)acetamide
• 别名: 2-[3-({2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.028857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2272422
• LogD (pH = 7.4): 0.22724244
• Log P: 0.22724244
• 摩尔折射率: 101.163 cm^3
• 极化性: 38.774807 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.46
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 7