N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 847477
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCN1c2c(CC1)cccc2)CC(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C22H34N4O2/c1-22(2,3)16-26-14-11-24-21(28)19(26)15-20(27)23-10-6-12-25-13-9-17-7-4-5-8-18(17)25/h4-5,7-8,19H,6,9-16H2,1-3H3,(H,23,27)(H,24,28)
• InChIKey: IRRFLRKZVFUGSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[3-(2,3-dihydroindol-1-yl)propyl]-2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.319253
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.04675309
• LogD (pH = 7.4): 1.6406248
• Log P: 1.888964
• 摩尔折射率: 112.9057 cm^3
• 极化性: 43.340553 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.07
• LOG S: -1.35
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8