4-methoxy-N-{[1-(3-phenylprop-2-yn-1-yl)piperidin-3-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 436568
• 分子式: C22H26N2O3S
• 平均质量: 398.51844
• 单一同位素质量: 398.1664137
• SMILES: S(=O)(=O)(NCC1CN(CC#Cc2ccccc2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)CC#Cc1ccccc1
• InChI: InChI=1S/C22H26N2O3S/c1-27-21-11-13-22(14-12-21)28(25,26)23-17-20-10-6-16-24(18-20)15-5-9-19-7-3-2-4-8-19/h2-4,7-8,11-14,20,23H,6,10,15-18H2,1H3
• InChIKey: DABCHVHYAQAHDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{[1-(3-phenylprop-2-yn-1-yl)piperidin-3-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-{[1-(3-phenylprop-2-yn-1-yl)piperidin-3-yl]methyl}benzenesulfonamide
• 别名: 4-methoxy-N-{[1-(3-phenyl-2-propyn-1-yl)-3-piperidinyl]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7699645
• LogD (pH = 7.4): 3.1968167
• Log P: 3.3725622
• 摩尔折射率: 109.9906 cm^3
• 极化性: 43.97473 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.15
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6