2-(4-methoxyphenyl)-N-({1-[2-(2-oxopiperidin-1-yl)acetyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 475268
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: N1(C(=O)CCCC1)CC(=O)N1CC(CNC(=O)Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)C(=O)CN1CCCCC1=O
• InChI: InChI=1S/C22H31N3O4/c1-29-19-9-7-17(8-10-19)13-20(26)23-14-18-5-4-12-24(15-18)22(28)16-25-11-3-2-6-21(25)27/h7-10,18H,2-6,11-16H2,1H3,(H,23,26)
• InChIKey: OZJLTUIXPXHZDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-({1-[2-(2-oxopiperidin-1-yl)acetyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-({1-[2-(2-oxopiperidin-1-yl)acetyl]piperidin-3-yl}methyl)acetamide
• 别名: 2-(4-methoxyphenyl)-N-({1-[(2-oxo-1-piperidinyl)acetyl]-3-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.528899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41587865
• LogD (pH = 7.4): 0.41587868
• Log P: 0.41587868
• 摩尔折射率: 110.1857 cm^3
• 极化性: 42.656742 Å^3
• 极化表面积: 78.95 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: 0.89
• LOG S: -2.67
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6