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

• ChemBase编号: 459043
• 分子式: C22H28N2O5S
• 平均质量: 432.53312
• 单一同位素质量: 432.17189301
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CCOc2ccccc2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C22H28N2O5S/c1-28-19-9-11-21(12-10-19)30(26,27)23-16-18-6-5-14-24(17-18)22(25)13-15-29-20-7-3-2-4-8-20/h2-4,7-12,18,23H,5-6,13-17H2,1H3
• InChIKey: FPGMCYQOLWIPSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.452609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1550512
• LogD (pH = 7.4): 2.1547148
• Log P: 2.1550555
• 摩尔折射率: 114.6788 cm^3
• 极化性: 45.463703 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.94
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7