1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 483718
• 分子式: C20H24N2OS
• 平均质量: 340.48236
• 单一同位素质量: 340.1609344
• SMILES: N1(C(=O)Cc2cscc2)CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)Cc1ccsc1
• InChI: InChI=1S/C20H24N2OS/c23-20(13-16-7-12-24-15-16)22-10-8-21(9-11-22)19-6-5-17-3-1-2-4-18(17)14-19/h1-4,7,12,15,19H,5-6,8-11,13-14H2
• InChIKey: KUPIIFKNYZMDDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: 1-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-(3-thienylacetyl)piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1606772
• LogD (pH = 7.4): 2.8911536
• Log P: 3.4363236
• 摩尔折射率: 99.0855 cm^3
• 极化性: 38.10713 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.74
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3