2-[(1-methyl-1H-indol-3-yl)sulfanyl]-1-[(2R)-2-methylpiperazin-1-yl]ethan-1-one

• ChemBase编号: 658801
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N1[C@@H](CNCC1)C)C
• Canonical SMILES: C[C@@H]1CNCCN1C(=O)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C16H21N3OS/c1-12-9-17-7-8-19(12)16(20)11-21-15-10-18(2)14-6-4-3-5-13(14)15/h3-6,10,12,17H,7-9,11H2,1-2H3/t12-/m1/s1
• InChIKey: CNJCBHHBIBMLPU-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methyl-1H-indol-3-yl)sulfanyl]-1-[(2R)-2-methylpiperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(1-methylindol-3-yl)sulfanyl]-1-[(2R)-2-methylpiperazin-1-yl]ethanone
• 别名: 1-methyl-3-({2-[(2R)-2-methylpiperazin-1-yl]-2-oxoethyl}thio)-1H-indole

理论计算性质

JChem

• Acid pKa: 18.788427
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7726992
• LogD (pH = 7.4): 0.9566857
• Log P: 1.6116066
• 摩尔折射率: 87.8221 cm^3
• 极化性: 35.259903 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.32
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 3