N-({1-[(3-methylthiophen-2-yl)sulfonyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase编号: 689165
• 分子式: C18H24N2O4S3
• 平均质量: 428.58916
• 单一同位素质量: 428.08982026
• SMILES: S(=O)(=O)(c1c(ccs1)C)N1CC(CNS(=O)(=O)Cc2ccccc2)CCC1
• Canonical SMILES: Cc1ccsc1S(=O)(=O)N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C18H24N2O4S3/c1-15-9-11-25-18(15)27(23,24)20-10-5-8-17(13-20)12-19-26(21,22)14-16-6-3-2-4-7-16/h2-4,6-7,9,11,17,19H,5,8,10,12-14H2,1H3
• InChIKey: GHBCBWZZXFTSHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-methylthiophen-2-yl)sulfonyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC传统名: N-{[1-(3-methylthiophen-2-ylsulfonyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• 别名: N-({1-[(3-methyl-2-thienyl)sulfonyl]-3-piperidinyl}methyl)-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.602747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.390368
• LogD (pH = 7.4): 2.3901298
• Log P: 2.390371
• 摩尔折射率: 107.1984 cm^3
• 极化性: 43.16809 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.27
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 5