2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[(3-methylpyridin-2-yl)methyl]-N-(propan-2-yl)acetamide

• ChemBase编号: 421419
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C(C(=O)N(Cc1ncccc1C)C(C)C)C1N(Cc2cocc2)CCNC1=O
• Canonical SMILES: CC(N(C(=O)CC1C(=O)NCCN1Cc1ccoc1)Cc1ncccc1C)C
• InChI: InChI=1S/C21H28N4O3/c1-15(2)25(13-18-16(3)5-4-7-22-18)20(26)11-19-21(27)23-8-9-24(19)12-17-6-10-28-14-17/h4-7,10,14-15,19H,8-9,11-13H2,1-3H3,(H,23,27)
• InChIKey: JRJBGNCERRQNAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[(3-methylpyridin-2-yl)methyl]-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-isopropyl-N-[(3-methylpyridin-2-yl)methyl]acetamide
• 别名: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-isopropyl-N-[(3-methyl-2-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.718413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6728222
• LogD (pH = 7.4): 1.2084295
• Log P: 1.2205187
• 摩尔折射率: 106.2356 cm^3
• 极化性: 41.130547 Å^3
• 极化表面积: 78.68 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: 0.03
• LOG S: -2.04
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7