1-(3-methyl-1-benzothiophene-2-carbonyl)-2-(pyrrolidine-1-carbonyl)piperazine

• ChemBase编号: 687775
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(C(=O)N2C(C(=O)N3CCCC3)CNCC2)sc2c(c1C)cccc2
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1sc2c(c1C)cccc2)N1CCCC1
• InChI: InChI=1S/C19H23N3O2S/c1-13-14-6-2-3-7-16(14)25-17(13)19(24)22-11-8-20-12-15(22)18(23)21-9-4-5-10-21/h2-3,6-7,15,20H,4-5,8-12H2,1H3
• InChIKey: GFOIPIZKXRUENA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-1-benzothiophene-2-carbonyl)-2-(pyrrolidine-1-carbonyl)piperazine
• IUPAC传统名: 1-(3-methyl-1-benzothiophene-2-carbonyl)-2-(pyrrolidine-1-carbonyl)piperazine
• 别名: 1-[(3-methyl-1-benzothien-2-yl)carbonyl]-2-(1-pyrrolidinylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 16.838076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42186135
• LogD (pH = 7.4): 1.8271142
• Log P: 1.993342
• 摩尔折射率: 98.8371 cm^3
• 极化性: 38.95174 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.0
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2