2-(4-ethylpiperazin-1-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]acetamide

• ChemBase编号: 689869
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1(C(CNC(=O)CN2CCN(CC2)CC)c2ccncc2)CCOCC1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C19H31N5O2/c1-2-22-7-9-23(10-8-22)16-19(25)21-15-18(17-3-5-20-6-4-17)24-11-13-26-14-12-24/h3-6,18H,2,7-16H2,1H3,(H,21,25)
• InChIKey: HODRKJFBBWODAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]acetamide
• 别名: 2-(4-ethylpiperazin-1-yl)-N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.440219
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1108234
• LogD (pH = 7.4): -0.96108747
• Log P: -0.3444744
• 摩尔折射率: 102.8098 cm^3
• 极化性: 40.23028 Å^3
• 极化表面积: 60.94 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: 6
• 质子供体: 1
• Log P: -0.75
• LOG S: -1.21
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 7