N-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]quinoline-8-sulfonamide

• ChemBase编号: 756309
• 分子式: C22H27N3O4S
• 平均质量: 429.53248
• 单一同位素质量: 429.17222736
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)NCC1CN(Cc2oc(cc2)COC)CCC1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)CNS(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C22H27N3O4S/c1-28-16-20-10-9-19(29-20)15-25-12-4-5-17(14-25)13-24-30(26,27)21-8-2-6-18-7-3-11-23-22(18)21/h2-3,6-11,17,24H,4-5,12-16H2,1H3
• InChIKey: RGKNKEMQBQMTEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]quinoline-8-sulfonamide
• IUPAC传统名: N-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]quinoline-8-sulfonamide
• 别名: N-[(1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinyl)methyl]-8-quinolinesulfonamide

理论计算性质

JChem

• Acid pKa: 9.523051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.048250824
• LogD (pH = 7.4): 1.695242
• Log P: 1.955525
• 摩尔折射率: 115.6523 cm^3
• 极化性: 46.735687 Å^3
• 极化表面积: 84.67 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: 7
• 质子供体: 1
• Log P: 3.04
• LOG S: -2.97
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6