4-methoxy-3-(3-methyl-3-phenylpiperidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 746885
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(c3ccccc3)(CCC2)C)c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCCC(C1)(C)c1ccccc1)S(=O)(=O)N
• InChI: InChI=1S/C20H24N2O4S/c1-20(15-7-4-3-5-8-15)11-6-12-22(14-20)19(23)17-13-16(27(21,24)25)9-10-18(17)26-2/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H2,21,24,25)
• InChIKey: KDWUCCONIFGKNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-3-(3-methyl-3-phenylpiperidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-3-(3-methyl-3-phenylpiperidine-1-carbonyl)benzenesulfonamide
• 别名: 4-methoxy-3-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.231337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4467342
• LogD (pH = 7.4): 2.4461746
• Log P: 2.4467416
• 摩尔折射率: 104.6576 cm^3
• 极化性: 40.87824 Å^3
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.28
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 4