2-[4-(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)piperazin-1-yl]-N-ethylacetamide

• ChemBase编号: 565739
• 分子式: C17H23ClN4O2
• 平均质量: 350.84312
• 单一同位素质量: 350.15095368
• SMILES: N1C(C(=O)N2CCN(CC(=O)NCC)CC2)Cc2c1ccc(c2)Cl
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)C1Cc2c(N1)ccc(c2)Cl
• InChI: InChI=1S/C17H23ClN4O2/c1-2-19-16(23)11-21-5-7-22(8-6-21)17(24)15-10-12-9-13(18)3-4-14(12)20-15/h3-4,9,15,20H,2,5-8,10-11H2,1H3,(H,19,23)
• InChIKey: GIQJTGYCNCMKDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)piperazin-1-yl]-N-ethylacetamide
• IUPAC传统名: 2-[4-(5-chloro-2,3-dihydro-1H-indole-2-carbonyl)piperazin-1-yl]-N-ethylacetamide
• 别名: 2-{4-[(5-chloro-2,3-dihydro-1H-indol-2-yl)carbonyl]-1-piperazinyl}-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 14.735639
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19300905
• LogD (pH = 7.4): 0.5128781
• Log P: 0.5189505
• 摩尔折射率: 95.4139 cm^3
• 极化性: 36.095634 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.06
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4