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

• ChemBase编号: 637537
• 分子式: C18H21ClN2O2S
• 平均质量: 364.88954
• 单一同位素质量: 364.1012266
• SMILES: c1(scc(c1)CN1CCN(Cc2cc(Cl)ccc2)CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1scc(c1)CN1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H21ClN2O2S/c1-23-18(22)17-10-15(13-24-17)12-21-7-5-20(6-8-21)11-14-3-2-4-16(19)9-14/h2-4,9-10,13H,5-8,11-12H2,1H3
• InChIKey: FRPHPIDXDVZDOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3150427
• LogD (pH = 7.4): 3.7983537
• Log P: 4.0066385
• 摩尔折射率: 98.9834 cm^3
• 极化性: 38.255905 Å^3
• 极化表面积: 32.78 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: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.1
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6