2-(4-acetylphenoxy)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide

• ChemBase编号: 472301
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)COc2ccc(C(=O)C)cc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C21H31N3O3/c1-16(25)17-5-7-20(8-6-17)27-15-21(26)22-18-4-3-11-24(14-18)19-9-12-23(2)13-10-19/h5-8,18-19H,3-4,9-15H2,1-2H3,(H,22,26)
• InChIKey: BWWGCRBPLSOXSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylphenoxy)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(4-acetylphenoxy)-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]acetamide
• 别名: 2-(4-acetylphenoxy)-N-(1'-methyl-1,4'-bipiperidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.008043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.963266
• LogD (pH = 7.4): -1.299368
• Log P: 0.778954
• 摩尔折射率: 106.4089 cm^3
• 极化性: 41.482662 Å^3
• 极化表面积: 61.88 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -1.55
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6