2-(3-methyl-3-phenylpiperidine-1-carbonyl)thiophene-3-sulfonamide

• ChemBase编号: 363269
• 分子式: C17H20N2O3S2
• 平均质量: 364.4823
• 单一同位素质量: 364.09153451
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(c1sccc1S(=O)(=O)N)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C17H20N2O3S2/c1-17(13-6-3-2-4-7-13)9-5-10-19(12-17)16(20)15-14(8-11-23-15)24(18,21)22/h2-4,6-8,11H,5,9-10,12H2,1H3,(H2,18,21,22)
• InChIKey: LSZQXNAZFBQRTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-3-phenylpiperidine-1-carbonyl)thiophene-3-sulfonamide
• IUPAC传统名: 2-(3-methyl-3-phenylpiperidine-1-carbonyl)thiophene-3-sulfonamide
• 别名: 2-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]thiophene-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.9909115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.51717
• LogD (pH = 7.4): 2.5075634
• Log P: 2.5172942
• 摩尔折射率: 95.0843 cm^3
• 极化性: 37.07813 Å^3
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.88
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 3