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

• ChemBase编号: 698516
• 分子式: C18H22N2O4S2
• 平均质量: 394.50828
• 单一同位素质量: 394.10209919
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)NCc3cscc3)ccc2)CC1)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)S(=O)(=O)C)NCc1cscc1
• InChI: InChI=1S/C18H22N2O4S2/c1-26(22,23)20-8-5-16(6-9-20)24-17-4-2-3-15(11-17)18(21)19-12-14-7-10-25-13-14/h2-4,7,10-11,13,16H,5-6,8-9,12H2,1H3,(H,19,21)
• InChIKey: NLKRHGHOXJXTLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.507838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1435452
• LogD (pH = 7.4): 1.1435453
• Log P: 1.1435453
• 摩尔折射率: 101.538 cm^3
• 极化性: 39.614513 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: 1.93
• LOG S: -4.9
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5