4-[(4-methylphenyl)methyl]-3-{2-oxo-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 456778
• 分子式: C24H32N4O2S
• 平均质量: 440.60148
• 单一同位素质量: 440.22459728
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C24H32N4O2S/c1-19-5-7-20(8-6-19)17-28-12-9-25-24(30)22(28)16-23(29)27-11-3-10-26(13-14-27)18-21-4-2-15-31-21/h2,4-8,15,22H,3,9-14,16-18H2,1H3,(H,25,30)
• InChIKey: HPWNJXBJWSLVBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylphenyl)methyl]-3-{2-oxo-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-[(4-methylphenyl)methyl]-3-{2-oxo-2-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}piperazin-2-one
• 别名: 4-(4-methylbenzyl)-3-{2-oxo-2-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]ethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.304487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2637143
• LogD (pH = 7.4): 1.5166417
• Log P: 2.2630515
• 摩尔折射率: 125.0393 cm^3
• 极化性: 48.28719 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 3.52
• LOG S: -1.67
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6