N-ethyl-2-(4-{2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetyl}piperazin-1-yl)acetamide

• ChemBase编号: 653498
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N1CCN(CC(=O)NCC)CC1)C
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C19H26N4O2S/c1-3-20-18(24)13-22-8-10-23(11-9-22)19(25)14-26-17-12-21(2)16-7-5-4-6-15(16)17/h4-7,12H,3,8-11,13-14H2,1-2H3,(H,20,24)
• InChIKey: RNDXFJGCFFGBTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(4-{2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetyl}piperazin-1-yl)acetamide
• IUPAC传统名: N-ethyl-2-(4-{2-[(1-methylindol-3-yl)sulfanyl]acetyl}piperazin-1-yl)acetamide
• 别名: N-ethyl-2-(4-{[(1-methyl-1H-indol-3-yl)thio]acetyl}-1-piperazinyl)acetamide

理论计算性质

JChem

• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.41303
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.62335724
• LogD (pH = 7.4): 0.8262929
• Log P: 0.82960427
• 摩尔折射率: 106.2501 cm^3
• 极化性: 41.97338 Å^3

Provided by Chembridge

• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.96