2-(5-acetylthiophen-3-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 586875
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1ccncc1)Cc1cc(sc1)C(=O)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)Cc1csc(c1)C(=O)C)Cc1ccncc1
• InChI: InChI=1S/C20H25N3O2S/c1-15(24)19-11-17(14-26-19)12-20(25)23(13-16-3-7-21-8-4-16)18-5-9-22(2)10-6-18/h3-4,7-8,11,14,18H,5-6,9-10,12-13H2,1-2H3
• InChIKey: NRAQKFWMSQQCBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.690926
• LogD (pH = 7.4): 0.16820106
• Log P: 1.2555393
• 摩尔折射率: 104.1807 cm^3
• 极化性: 40.00389 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -1.39
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6