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

• ChemBase编号: 456808
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1ncc2c1cccc2)CC(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C21H31N5O2/c1-21(2,3)15-25-12-10-23-20(28)18(25)13-19(27)22-9-6-11-26-17-8-5-4-7-16(17)14-24-26/h4-5,7-8,14,18H,6,9-13,15H2,1-3H3,(H,22,27)(H,23,28)
• InChIKey: VKCFITHSFSOQSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.34595
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5967605
• LogD (pH = 7.4): 0.94020784
• Log P: 1.1877697
• 摩尔折射率: 120.3986 cm^3
• 极化性: 43.635777 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: 3.23
• LOG S: -2.37
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8