N-(2-acetamidophenyl)-2-[4-(3-methylphenoxy)piperidin-1-yl]acetamide

• ChemBase编号: 641429
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(Nc1c(NC(=O)C)cccc1)CN1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: O=C(Nc1ccccc1NC(=O)C)CN1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C22H27N3O3/c1-16-6-5-7-19(14-16)28-18-10-12-25(13-11-18)15-22(27)24-21-9-4-3-8-20(21)23-17(2)26/h3-9,14,18H,10-13,15H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: QCYAGMGZZPVKRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-acetamidophenyl)-2-[4-(3-methylphenoxy)piperidin-1-yl]acetamide
• IUPAC传统名: N-(2-acetamidophenyl)-2-[4-(3-methylphenoxy)piperidin-1-yl]acetamide
• 别名: N-[2-(acetylamino)phenyl]-2-[4-(3-methylphenoxy)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.3221855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3855121
• LogD (pH = 7.4): 2.443554
• Log P: 2.5057976
• 摩尔折射率: 112.2384 cm^3
• 极化性: 42.12876 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.55
• LOG S: -4.16
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6