N-ethyl-2-{4-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetyl]piperazin-1-yl}acetamide

• ChemBase编号: 562598
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C(=O)(N1CCN(CC(=O)NCC)CC1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C19H29N5O3/c1-2-21-17(25)15-22-6-8-24(9-7-22)19(26)18(16-4-3-5-20-14-16)23-10-12-27-13-11-23/h3-5,14,18H,2,6-13,15H2,1H3,(H,21,25)
• InChIKey: XHDTYSURDQWFNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetyl]piperazin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetyl]piperazin-1-yl}acetamide
• 别名: N-ethyl-2-{4-[4-morpholinyl(3-pyridinyl)acetyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.139248
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5453199
• LogD (pH = 7.4): -1.101
• Log P: -1.0925369
• 摩尔折射率: 102.566 cm^3
• 极化性: 39.93117 Å^3
• 极化表面积: 78.01 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: 6
• 质子供体: 1
• Log P: -0.05
• LOG S: -1.91
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6