N-methyl-4-[(3-phenylpiperidin-1-yl)methyl]benzene-1-sulfonamide

• ChemBase编号: 563878
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: S(=O)(=O)(c1ccc(CN2CC(c3ccccc3)CCC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C19H24N2O2S/c1-20-24(22,23)19-11-9-16(10-12-19)14-21-13-5-8-18(15-21)17-6-3-2-4-7-17/h2-4,6-7,9-12,18,20H,5,8,13-15H2,1H3
• InChIKey: RPBPMMAYFZXJDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[(3-phenylpiperidin-1-yl)methyl]benzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-[(3-phenylpiperidin-1-yl)methyl]benzenesulfonamide
• 别名: N-methyl-4-[(3-phenylpiperidin-1-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.189063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.09893176
• LogD (pH = 7.4): 1.815792
• Log P: 2.9064794
• 摩尔折射率: 98.3639 cm^3
• 极化性: 38.80179 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 3.01
• LOG S: -3.27
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4