1-phenyl-N-({1-[2-(thiophen-3-yl)acetyl]piperidin-3-yl}methyl)methanesulfonamide

• ChemBase编号: 321598
• 分子式: C19H24N2O3S2
• 平均质量: 392.53546
• 单一同位素质量: 392.12283464
• SMILES: S(=O)(=O)(NCC1CN(C(=O)Cc2cscc2)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1)Cc1cscc1
• InChI: InChI=1S/C19H24N2O3S2/c22-19(11-17-8-10-25-14-17)21-9-4-7-18(13-21)12-20-26(23,24)15-16-5-2-1-3-6-16/h1-3,5-6,8,10,14,18,20H,4,7,9,11-13,15H2
• InChIKey: LAZFWUHJTREWGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-({1-[2-(thiophen-3-yl)acetyl]piperidin-3-yl}methyl)methanesulfonamide
• IUPAC传统名: 1-phenyl-N-({1-[2-(thiophen-3-yl)acetyl]piperidin-3-yl}methyl)methanesulfonamide
• 别名: 1-phenyl-N-{[1-(3-thienylacetyl)-3-piperidinyl]methyl}methanesulfonamide

理论计算性质

Provided by Chembridge

• Log P: 3.44
• LOG S: -4.42
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 103.9692 cm^3
• 极化性: 40.952168 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.609883
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9357256
• LogD (pH = 7.4): 1.9354913
• Log P: 1.9357285