1-methanesulfonyl-4-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}piperazine

• ChemBase编号: 474529
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2oc(cc2)C(N2CCCCC2)C)CC1)C
• Canonical SMILES: CC(c1ccc(o1)C(=O)N1CCN(CC1)S(=O)(=O)C)N1CCCCC1
• InChI: InChI=1S/C17H27N3O4S/c1-14(18-8-4-3-5-9-18)15-6-7-16(24-15)17(21)19-10-12-20(13-11-19)25(2,22)23/h6-7,14H,3-5,8-13H2,1-2H3
• InChIKey: AGRCVGJNQZYNHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-4-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}piperazine
• IUPAC传统名: 1-methanesulfonyl-4-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}piperazine
• 别名: 1-(methylsulfonyl)-4-[5-(1-piperidin-1-ylethyl)-2-furoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4688435
• LogD (pH = 7.4): -0.70148087
• Log P: 0.028876662
• 摩尔折射率: 96.224 cm^3
• 极化性: 37.574757 Å^3
• 极化表面积: 74.07 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: 5
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.48
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 3