N-(1-{[5-(2-cyanophenyl)furan-2-yl]methyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 522975
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: S(=O)(=O)(NC1CCN(Cc2oc(cc2)c2c(C#N)cccc2)CC1)C
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C18H21N3O3S/c1-25(22,23)20-15-8-10-21(11-9-15)13-16-6-7-18(24-16)17-5-3-2-4-14(17)12-19/h2-7,15,20H,8-11,13H2,1H3
• InChIKey: SMTYEVIGHXQGFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[5-(2-cyanophenyl)furan-2-yl]methyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{[5-(2-cyanophenyl)furan-2-yl]methyl}piperidin-4-yl)methanesulfonamide
• 别名: N-(1-{[5-(2-cyanophenyl)-2-furyl]methyl}piperidin-4-yl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.532169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2319971
• LogD (pH = 7.4): 0.46525025
• Log P: 0.9232751
• 摩尔折射率: 96.1535 cm^3
• 极化性: 38.972603 Å^3
• 极化表面积: 86.34 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: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.27
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 4