N-[1-(4-methylphenyl)ethyl]-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetamide

• ChemBase编号: 464408
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(NC(c1ccc(cc1)C)C)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(NC(c1ccc(cc1)C)C)CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C22H29N3O2/c1-17-5-7-20(8-6-17)18(2)24-22(26)15-25-12-9-21(10-13-25)27-16-19-4-3-11-23-14-19/h3-8,11,14,18,21H,9-10,12-13,15-16H2,1-2H3,(H,24,26)
• InChIKey: OIZPLWFEOOGECY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methylphenyl)ethyl]-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetamide
• IUPAC传统名: N-[1-(4-methylphenyl)ethyl]-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetamide
• 别名: N-[1-(4-methylphenyl)ethyl]-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.390757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20887804
• LogD (pH = 7.4): 1.8788438
• Log P: 2.2073426
• 摩尔折射率: 107.7954 cm^3
• 极化性: 41.898956 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.66
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7