2-(1-ethylpiperidin-4-yl)-1-[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 361797
• 分子式: C17H32N4O3S
• 平均质量: 372.52598
• 单一同位素质量: 372.2195119
• SMILES: S(=O)(=O)(N1CCN(C(=O)CC2CCN(CC2)CC)CC1)N1CCCC1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H32N4O3S/c1-2-18-9-5-16(6-10-18)15-17(22)19-11-13-21(14-12-19)25(23,24)20-7-3-4-8-20/h16H,2-15H2,1H3
• InChIKey: UMTDFTISTXDWPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-1-[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-1-[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]ethanone
• 别名: 1-[(1-ethylpiperidin-4-yl)acetyl]-4-(pyrrolidin-1-ylsulfonyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8091617
• LogD (pH = 7.4): -2.2389052
• Log P: -0.58475304
• 摩尔折射率: 99.3407 cm^3
• 极化性: 39.456455 Å^3
• 极化表面积: 64.17 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: 4
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.71
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 3