2-(methylamino)-1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 773010
• 分子式: C14H22N2OS
• 平均质量: 266.40228
• 单一同位素质量: 266.14528433
• SMILES: N1(C(=O)CNC)C(CCc2sccc2)CCCC1
• Canonical SMILES: CNCC(=O)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C14H22N2OS/c1-15-11-14(17)16-9-3-2-5-12(16)7-8-13-6-4-10-18-13/h4,6,10,12,15H,2-3,5,7-9,11H2,1H3
• InChIKey: PMPWKYPPRNGMTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(methylamino)-1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethanone
• 别名: N-methyl-2-oxo-2-{2-[2-(2-thienyl)ethyl]piperidin-1-yl}ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.76947224
• LogD (pH = 7.4): 0.7822064
• Log P: 2.2062318
• 摩尔折射率: 75.2183 cm^3
• 极化性: 29.39811 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.2
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5