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

• ChemBase编号: 572603
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: C(C1N(Cc2ncccc2)CCNC1=O)C(=O)N(CCN(CC)CC)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccccn1)CCN(CC)CC
• InChI: InChI=1S/C20H33N5O2/c1-4-23(5-2)13-14-24(6-3)19(26)15-18-20(27)22-11-12-25(18)16-17-9-7-8-10-21-17/h7-10,18H,4-6,11-16H2,1-3H3,(H,22,27)
• InChIKey: AISSOVLVOMBZKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.008844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2253115
• LogD (pH = 7.4): -1.4648399
• Log P: 0.1580641
• 摩尔折射率: 107.1659 cm^3
• 极化性: 41.792183 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: 0.44
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 6