methyl 4-({4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}methyl)thiophene-2-carboxylate

• ChemBase编号: 510814
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: N1(C(=O)CN(Cc2cc(sc2)C(=O)OC)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)Cc1csc(c1)C(=O)OC
• InChI: InChI=1S/C19H22N2O4S/c1-24-16-5-3-4-14(8-16)11-21-7-6-20(12-18(21)22)10-15-9-17(26-13-15)19(23)25-2/h3-5,8-9,13H,6-7,10-12H2,1-2H3
• InChIKey: LSBLNHYUELXWGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}methyl)thiophene-2-carboxylate
• IUPAC传统名: methyl 4-({4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}methyl)thiophene-2-carboxylate
• 别名: methyl 4-{[4-(3-methoxybenzyl)-3-oxo-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): 2.1844842
• LogD (pH = 7.4): 2.3422384
• Log P: 2.3446708
• 摩尔折射率: 100.3229 cm^3
• 极化性: 38.614223 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.71
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7