3-[1-(2-methoxy-5-methylbenzenesulfonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 698840
• 分子式: C22H30N2O5S
• 平均质量: 434.549
• 单一同位素质量: 434.18754307
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)OC)N1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCCC(C1)CCC(=O)NCc1ccc(o1)C)C
• InChI: InChI=1S/C22H30N2O5S/c1-16-6-10-20(28-3)21(13-16)30(26,27)24-12-4-5-18(15-24)8-11-22(25)23-14-19-9-7-17(2)29-19/h6-7,9-10,13,18H,4-5,8,11-12,14-15H2,1-3H3,(H,23,25)
• InChIKey: KPHIJAATFGIRCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxy-5-methylbenzenesulfonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(2-methoxy-5-methylbenzenesulfonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-{1-[(2-methoxy-5-methylphenyl)sulfonyl]-3-piperidinyl}-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.567628
• LogD (pH = 7.4): 2.5676274
• Log P: 2.567628
• 摩尔折射率: 115.8668 cm^3
• 极化性: 45.197517 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.280922
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 3.17
• LOG S: -4.41
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1