2-{4-[2-oxo-2-(piperidin-1-yl)acetyl]morpholin-3-yl}-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 342959
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: C(=O)(N1C(CC(=O)NCCc2c[nH]nc2)COCC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)C(=O)N1CCCCC1)NCCc1c[nH]nc1
• InChI: InChI=1S/C18H27N5O4/c24-16(19-5-4-14-11-20-21-12-14)10-15-13-27-9-8-23(15)18(26)17(25)22-6-2-1-3-7-22/h11-12,15H,1-10,13H2,(H,19,24)(H,20,21)
• InChIKey: LMTWBNPSTLDPST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-oxo-2-(piperidin-1-yl)acetyl]morpholin-3-yl}-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{4-[2-oxo-2-(piperidin-1-yl)acetyl]morpholin-3-yl}-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• 别名: 2-{4-[oxo(1-piperidinyl)acetyl]-3-morpholinyl}-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.26042
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.842393
• LogD (pH = 7.4): -0.8422538
• Log P: -0.84225196
• 摩尔折射率: 99.1144 cm^3
• 极化性: 37.719986 Å^3
• 极化表面积: 107.63 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: -2.18
• LOG S: -1.4
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 6