N-methyl-N-[(5-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}furan-2-yl)methyl]methanesulfonamide

• ChemBase编号: 494525
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN1CCN(c2cnccc2)CC1)C)C
• Canonical SMILES: CN(S(=O)(=O)C)Cc1ccc(o1)CN1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C17H24N4O3S/c1-19(25(2,22)23)13-16-5-6-17(24-16)14-20-8-10-21(11-9-20)15-4-3-7-18-12-15/h3-7,12H,8-11,13-14H2,1-2H3
• InChIKey: NVQDUEFBOXSPIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}furan-2-yl)methyl]methanesulfonamide
• IUPAC传统名: N-methyl-N-[(5-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}furan-2-yl)methyl]methanesulfonamide
• 别名: N-methyl-N-[(5-{[4-(3-pyridinyl)-1-piperazinyl]methyl}-2-furyl)methyl]methanesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7577637
• LogD (pH = 7.4): -0.13342309
• Log P: 0.078787625
• 摩尔折射率: 97.6757 cm^3
• 极化性: 37.89048 Å^3
• 极化表面积: 69.89 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: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -1.52
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5