methyl 4-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)thiophene-2-carboxylate

• ChemBase编号: 407745
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(scc(c1)CN1CCN(Cc2ncccc2C)CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1scc(c1)CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C18H23N3O2S/c1-14-4-3-5-19-16(14)12-21-8-6-20(7-9-21)11-15-10-17(24-13-15)18(22)23-2/h3-5,10,13H,6-9,11-12H2,1-2H3
• InChIKey: GGZOHRICBXAQSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)thiophene-2-carboxylate
• IUPAC传统名: methyl 4-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)thiophene-2-carboxylate
• 别名: methyl 4-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}methyl)-2-thiophenecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2524452
• LogD (pH = 7.4): 2.6338387
• Log P: 2.7798145
• 摩尔折射率: 96.5407 cm^3
• 极化性: 37.252277 Å^3
• 极化表面积: 45.67 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: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -0.27
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6