N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]methanesulfonamide

• ChemBase编号: 482069
• 分子式: C17H28N2O3S
• 平均质量: 340.48082
• 单一同位素质量: 340.18206377
• SMILES: S(=O)(=O)(N(CC1CCN(CC1)C)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN(S(=O)(=O)C)CC1CCN(CC1)C
• InChI: InChI=1S/C17H28N2O3S/c1-18-11-8-16(9-12-18)14-19(23(3,20)21)13-10-15-4-6-17(22-2)7-5-15/h4-7,16H,8-14H2,1-3H3
• InChIKey: DCDWVFZJQFQIQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]methanesulfonamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]methanesulfonamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]methanesulfonamide

理论计算性质

JChem

• Log P: 1.2549726
• 摩尔折射率: 93.9602 cm^3
• 极化性: 37.368103 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4422368
• LogD (pH = 7.4): 0.33059654

Provided by Chembridge

• Log P: 2.8
• LOG S: -3.07
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0