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

• ChemBase编号: 841585
• 分子式: C16H26N2O2S
• 平均质量: 310.45484
• 单一同位素质量: 310.17149908
• SMILES: N1(C(CN(Cc2cc(sc2)C(=O)OC)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1csc(c1)C(=O)OC
• InChI: InChI=1S/C16H26N2O2S/c1-5-14-10-17(6-7-18(14)12(2)3)9-13-8-15(21-11-13)16(19)20-4/h8,11-12,14H,5-7,9-10H2,1-4H3
• InChIKey: QFXXFCCUDFJVPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}thiophene-2-carboxylate
• IUPAC传统名: methyl 4-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]thiophene-2-carboxylate
• 别名: methyl 4-[(3-ethyl-4-isopropyl-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): 0.19041482
• LogD (pH = 7.4): 1.785174
• Log P: 3.390601
• 摩尔折射率: 87.6762 cm^3
• 极化性: 34.158215 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: 2.4
• LOG S: -2.51
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6