N-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 714903
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C21H32N4O/c1-15-12-16(2)21-19(13-15)18(17(3)23-21)14-20(26)22-6-5-7-25-10-8-24(4)9-11-25/h12-13,23H,5-11,14H2,1-4H3,(H,22,26)
• InChIKey: ZOQMVEOUOZAKHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[3-(4-methyl-1-piperazinyl)propyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.158346
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.60051775
• LogD (pH = 7.4): 1.1512642
• Log P: 2.2786174
• 摩尔折射率: 109.3377 cm^3
• 极化性: 42.8075 Å^3
• 极化表面积: 51.37 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: 2
• Log P: 1.54
• LOG S: -3.12
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 6