methyl 4-({2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamido}methyl)benzoate

• ChemBase编号: 343519
• 分子式: C20H23N3O4S
• 平均质量: 401.47932
• 单一同位素质量: 401.14092723
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccc(C(=O)OC)cc1)Cc1sccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)CC1C(=O)NCCN1Cc1cccs1
• InChI: InChI=1S/C20H23N3O4S/c1-27-20(26)15-6-4-14(5-7-15)12-22-18(24)11-17-19(25)21-8-9-23(17)13-16-3-2-10-28-16/h2-7,10,17H,8-9,11-13H2,1H3,(H,21,25)(H,22,24)
• InChIKey: FPISYPNHGNSRCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamido}methyl)benzoate
• IUPAC传统名: methyl 4-({2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamido}methyl)benzoate
• 别名: methyl 4-[({[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetyl}amino)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 13.7990055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.59336144
• LogD (pH = 7.4): 1.5721993
• Log P: 1.6223516
• 摩尔折射率: 106.2112 cm^3
• 极化性: 40.98022 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.44
• LOG S: -2.34
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7