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

• ChemBase编号: 368423
• 分子式: C22H24N2O4S
• 平均质量: 412.50196
• 单一同位素质量: 412.14567826
• SMILES: S(=O)(=O)(NCC1CN(C(=O)C#Cc2ccccc2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C22H24N2O4S/c1-28-20-10-12-21(13-11-20)29(26,27)23-16-19-8-5-15-24(17-19)22(25)14-9-18-6-3-2-4-7-18/h2-4,6-7,10-13,19,23H,5,8,15-17H2,1H3
• InChIKey: MJVJPEXIAXFRMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.452609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7766845
• LogD (pH = 7.4): 2.776348
• Log P: 2.7766888
• 摩尔折射率: 109.8219 cm^3
• 极化性: 43.66608 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -5.44
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5