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

• ChemBase编号: 717232
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c12ccn(c1cccc2CN1CCN(CC(=O)NCC)CC1)CC
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1cccc2c1ccn2CC
• InChI: InChI=1S/C19H28N4O/c1-3-20-19(24)15-22-12-10-21(11-13-22)14-16-6-5-7-18-17(16)8-9-23(18)4-2/h5-9H,3-4,10-15H2,1-2H3,(H,20,24)
• InChIKey: HMOBPRYJZPCKBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.835864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7887216
• LogD (pH = 7.4): 0.9770704
• Log P: 1.6925329
• 摩尔折射率: 98.9347 cm^3
• 极化性: 39.27362 Å^3
• 极化表面积: 40.51 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: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.33
• 极化表面积: 40.51 Å^2
• 可自由旋转的化学键: 6