4-methoxy-N-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]benzene-1-sulfonamide

• ChemBase编号: 573452
• 分子式: C20H28N2O5S
• 平均质量: 408.51172
• 单一同位素质量: 408.17189301
• SMILES: S(=O)(=O)(NCC1CN(Cc2oc(cc2)COC)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)CNS(=O)(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C20H28N2O5S/c1-25-15-19-6-5-18(27-19)14-22-11-3-4-16(13-22)12-21-28(23,24)20-9-7-17(26-2)8-10-20/h5-10,16,21H,3-4,11-15H2,1-2H3
• InChIKey: MDZDLMYKISTUTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]benzenesulfonamide
• 别名: 4-methoxy-N-[(1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinyl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.453176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.300169
• LogD (pH = 7.4): 1.3621746
• Log P: 1.7547426
• 摩尔折射率: 108.1942 cm^3
• 极化性: 42.66215 Å^3
• 极化表面积: 81.01 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: 7
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.63
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 6