methyl 4-{[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl}thiophene-2-carboxylate

• ChemBase编号: 748342
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: c1(scc(c1)CN1CCC(C2CCN(CC2)C)CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1scc(c1)CN1CCC(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C18H28N2O2S/c1-19-7-3-15(4-8-19)16-5-9-20(10-6-16)12-14-11-17(23-13-14)18(21)22-2/h11,13,15-16H,3-10,12H2,1-2H3
• InChIKey: LWUQBUGYAJLSPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl}thiophene-2-carboxylate
• IUPAC传统名: methyl 4-{[4-(1-methylpiperidin-4-yl)piperidin-1-yl]methyl}thiophene-2-carboxylate
• 别名: methyl 4-[(1'-methyl-4,4'-bipiperidin-1-yl)methyl]-2-thiophenecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8699083
• LogD (pH = 7.4): 0.37626934
• Log P: 2.9430776
• 摩尔折射率: 95.881 cm^3
• 极化性: 37.11232 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.06
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5