N-ethyl-2-{4-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]piperazin-1-yl}acetamide

• ChemBase编号: 522276
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: C1(C(=O)N2CCN(CC(=O)NCC)CC2)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C19H27N5O3/c1-2-21-17(25)14-22-6-8-23(9-7-22)19(27)16-10-18(26)24(13-16)12-15-4-3-5-20-11-15/h3-5,11,16H,2,6-10,12-14H2,1H3,(H,21,25)
• InChIKey: CVEYFUBMOQGDFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]piperazin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]piperazin-1-yl}acetamide
• 别名: N-ethyl-2-(4-{[5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]carbonyl}-1-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.595407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1445587
• LogD (pH = 7.4): -1.738908
• Log P: -1.7314267
• 摩尔折射率: 100.914 cm^3
• 极化性: 38.93785 Å^3
• 极化表面积: 85.85 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: 5
• 质子供体: 1
• Log P: -0.69
• LOG S: -1.34
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 6