2-(2,3-dihydro-1H-inden-1-yl)-N-[1-(pyrazin-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 842929
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: N1(c2nccnc2)CCC(NC(=O)CC2c3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NC1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C20H24N4O/c25-20(13-16-6-5-15-3-1-2-4-18(15)16)23-17-7-11-24(12-8-17)19-14-21-9-10-22-19/h1-4,9-10,14,16-17H,5-8,11-13H2,(H,23,25)
• InChIKey: JGSHHUIAGMNFSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[1-(pyrazin-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[1-(pyrazin-2-yl)piperidin-4-yl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[1-(2-pyrazinyl)-4-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.4088745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8859364
• LogD (pH = 7.4): 1.8860484
• Log P: 1.8860499
• 摩尔折射率: 98.4224 cm^3
• 极化性: 37.355934 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.19
• LOG S: -3.52
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4