4-methoxy-2,3,6-trimethyl-N-[(1-methylpiperidin-3-yl)methyl]benzene-1-sulfonamide

• ChemBase编号: 783685
• 分子式: C17H28N2O3S
• 平均质量: 340.48082
• 单一同位素质量: 340.18206377
• SMILES: S(=O)(=O)(c1c(c(c(cc1C)OC)C)C)NCC1CN(CCC1)C
• Canonical SMILES: COc1cc(C)c(c(c1C)C)S(=O)(=O)NCC1CCCN(C1)C
• InChI: InChI=1S/C17H28N2O3S/c1-12-9-16(22-5)13(2)14(3)17(12)23(20,21)18-10-15-7-6-8-19(4)11-15/h9,15,18H,6-8,10-11H2,1-5H3
• InChIKey: RUHZAWLAURFDKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2,3,6-trimethyl-N-[(1-methylpiperidin-3-yl)methyl]benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-2,3,6-trimethyl-N-[(1-methylpiperidin-3-yl)methyl]benzenesulfonamide
• 别名: 4-methoxy-2,3,6-trimethyl-N-[(1-methylpiperidin-3-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.908237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16101554
• LogD (pH = 7.4): 1.9325495
• Log P: 2.7145092
• 摩尔折射率: 94.8697 cm^3
• 极化性: 37.106068 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -3.83
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4