N-{[1-(5-acetylthiophene-2-carbonyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide

• ChemBase编号: 439984
• 分子式: C20H24N2O4S2
• 平均质量: 420.54556
• 单一同位素质量: 420.11774926
• SMILES: S(=O)(=O)(NCC1CN(C(=O)c2sc(cc2)C(=O)C)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C20H24N2O4S2/c1-15(23)18-9-10-19(27-18)20(24)22-11-5-8-17(13-22)12-21-28(25,26)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,17,21H,5,8,11-14H2,1H3
• InChIKey: VZMZTOILUVFDNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(5-acetylthiophene-2-carbonyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC传统名: N-{[1-(5-acetylthiophene-2-carbonyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• 别名: N-({1-[(5-acetyl-2-thienyl)carbonyl]-3-piperidinyl}methyl)-1-phenylmethanesulfonamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.7780865
• LogD (pH = 7.4): 1.7778523
• Log P: 1.7780895
• 摩尔折射率: 109.8888 cm^3
• 极化性: 42.698486 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.609752
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 1.3
• LOG S: -4.16
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1