1-[4-(ethanesulfonyl)piperazin-1-yl]-2-(1-propylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 375013
• 分子式: C16H31N3O3S
• 平均质量: 345.50064
• 单一同位素质量: 345.20861287
• SMILES: S(=O)(=O)(N1CCN(C(=O)CC2CCN(CC2)CCC)CC1)CC
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCN(CC1)S(=O)(=O)CC
• InChI: InChI=1S/C16H31N3O3S/c1-3-7-17-8-5-15(6-9-17)14-16(20)18-10-12-19(13-11-18)23(21,22)4-2/h15H,3-14H2,1-2H3
• InChIKey: VNNBTBUKLWEOHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(ethanesulfonyl)piperazin-1-yl]-2-(1-propylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(ethanesulfonyl)piperazin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone
• 别名: 1-(ethylsulfonyl)-4-[(1-propylpiperidin-4-yl)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.290858
• LogD (pH = 7.4): -1.8927643
• Log P: 0.049671363
• 摩尔折射率: 92.628 cm^3
• 极化性: 36.811577 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.96
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5