N-ethyl-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 517579
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C(C1N(Cc2cnccc2)CCNC1=O)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1cccnc1)Cc1ccncc1
• InChI: InChI=1S/C20H25N5O2/c1-2-24(14-16-5-8-21-9-6-16)19(26)12-18-20(27)23-10-11-25(18)15-17-4-3-7-22-13-17/h3-9,13,18H,2,10-12,14-15H2,1H3,(H,23,27)
• InChIKey: HCVGZDVOYZQAEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.804079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8195937
• LogD (pH = 7.4): -0.16469888
• Log P: -0.14886753
• 摩尔折射率: 102.6275 cm^3
• 极化性: 39.75141 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -0.28
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6