N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 472326
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1([nH]c2c(c1C)cccc2)CN(C(=O)CC1C(=O)NCCN1CCC(C)C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N(Cc1[nH]c2c(c1C)cccc2)C)C
• InChI: InChI=1S/C22H32N4O2/c1-15(2)9-11-26-12-10-23-22(28)20(26)13-21(27)25(4)14-19-16(3)17-7-5-6-8-18(17)24-19/h5-8,15,20,24H,9-14H2,1-4H3,(H,23,28)
• InChIKey: FOBJQKJHBOWIAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-methyl-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]-N-[(3-methyl-1H-indol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.479215
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.29974788
• LogD (pH = 7.4): 1.9599822
• Log P: 2.3482988
• 摩尔折射率: 112.0075 cm^3
• 极化性: 44.456223 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.77
• LOG S: -2.64
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 6