3-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[1-(thiophen-2-yl)ethyl]benzamide

• ChemBase编号: 712884
• 分子式: C19H24N2O4S2
• 平均质量: 408.53486
• 单一同位素质量: 408.11774926
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)NC(c3sccc3)C)ccc2)CC1)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)S(=O)(=O)C)NC(c1cccs1)C
• InChI: InChI=1S/C19H24N2O4S2/c1-14(18-7-4-12-26-18)20-19(22)15-5-3-6-17(13-15)25-16-8-10-21(11-9-16)27(2,23)24/h3-7,12-14,16H,8-11H2,1-2H3,(H,20,22)
• InChIKey: SZMILPADOTYGNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[1-(thiophen-2-yl)ethyl]benzamide
• IUPAC传统名: 3-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-[1-(thiophen-2-yl)ethyl]benzamide
• 别名: 3-{[1-(methylsulfonyl)-4-piperidinyl]oxy}-N-[1-(2-thienyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.52592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6925596
• LogD (pH = 7.4): 1.6925597
• Log P: 1.6925597
• 摩尔折射率: 105.7409 cm^3
• 极化性: 41.449043 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -5.14
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5