1-[3-(2-oxopyrrolidin-1-yl)propanoyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 750438
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1(C(C(=O)NCc2ccncc2)CNCC1)C(=O)CCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)CCN1CCCC1=O)NCc1ccncc1
• InChI: InChI=1S/C18H25N5O3/c24-16-2-1-9-22(16)10-5-17(25)23-11-8-20-13-15(23)18(26)21-12-14-3-6-19-7-4-14/h3-4,6-7,15,20H,1-2,5,8-13H2,(H,21,26)
• InChIKey: WNFRIIOCFIFSBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-oxopyrrolidin-1-yl)propanoyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-[3-(2-oxopyrrolidin-1-yl)propanoyl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• 别名: 1-[3-(2-oxo-1-pyrrolidinyl)propanoyl]-N-(4-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.974383
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.60549
• LogD (pH = 7.4): -2.0912788
• Log P: -1.9229823
• 摩尔折射率: 95.3141 cm^3
• 极化性: 37.103443 Å^3
• 极化表面积: 94.64 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: 2
• Log P: -1.42
• LOG S: -0.62
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 6