N-(2-methoxyethyl)-4-(piperidin-3-yl)-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 682381
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: C(=O)(N(Cc1cscc1)CCOC)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)C1CCCNC1)Cc1cscc1
• InChI: InChI=1S/C20H26N2O2S/c1-24-11-10-22(14-16-8-12-25-15-16)20(23)18-6-4-17(5-7-18)19-3-2-9-21-13-19/h4-8,12,15,19,21H,2-3,9-11,13-14H2,1H3
• InChIKey: QXSPMJZSLMMRQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-(piperidin-3-yl)-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: N-(2-methoxyethyl)-4-(piperidin-3-yl)-N-(thiophen-3-ylmethyl)benzamide
• 别名: N-(2-methoxyethyl)-4-piperidin-3-yl-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30611056
• LogD (pH = 7.4): 0.40631655
• Log P: 2.9121964
• 摩尔折射率: 103.0357 cm^3
• 极化性: 39.383484 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.73
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7