N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)methanesulfonamide

• ChemBase编号: 636103
• 分子式: C15H24N2O2S
• 平均质量: 296.42826
• 单一同位素质量: 296.15584902
• SMILES: S(=O)(=O)(N(CCc1ccccc1)C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(S(=O)(=O)C)CCc1ccccc1
• InChI: InChI=1S/C15H24N2O2S/c1-16-11-9-15(10-12-16)17(20(2,18)19)13-8-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3
• InChIKey: WKARTLMLNXWREA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)methanesulfonamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)methanesulfonamide
• 别名: N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)methanesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2827259
• LogD (pH = 7.4): 0.4375484
• Log P: 0.95204306
• 摩尔折射率: 82.679 cm^3
• 极化性: 33.006508 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.58
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4