1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(3-methylpyridin-2-yl)piperazine

• ChemBase编号: 442185
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(C(=O)N2CCN(c3ncccc3C)CC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C17H21N3O2S/c1-13-4-3-7-18-16(13)19-8-10-20(11-9-19)17(21)15-6-5-14(23-15)12-22-2/h3-7H,8-12H2,1-2H3
• InChIKey: ZICTZMFOQVJSBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(3-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(3-methylpyridin-2-yl)piperazine
• 别名: 1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-4-(3-methylpyridin-2-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6616334
• LogD (pH = 7.4): 2.705715
• Log P: 2.820782
• 摩尔折射率: 92.9173 cm^3
• 极化性: 34.463734 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.68
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4