2-(1-methylpiperidin-2-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 524861
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: C(=O)(CC1N(C)CCCC1)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: CN1CCCCC1CC(=O)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C17H27N3OS/c1-18-7-3-2-5-15(18)13-17(21)20-10-8-19(9-11-20)14-16-6-4-12-22-16/h4,6,12,15H,2-3,5,7-11,13-14H2,1H3
• InChIKey: MJCVGNRXENFESY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methylpiperidin-2-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1-methylpiperidin-2-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
• 别名: 1-[(1-methylpiperidin-2-yl)acetyl]-4-(2-thienylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8791492
• LogD (pH = 7.4): -0.1227557
• Log P: 1.9401823
• 摩尔折射率: 91.7525 cm^3
• 极化性: 35.720493 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.12
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4