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

• ChemBase编号: 448055
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(nccc1)N)CN1CC(CNC(=O)Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)Cc1cccnc1N
• InChI: InChI=1S/C21H28N4O2/c1-27-19-8-6-16(7-9-19)12-20(26)24-13-17-4-3-11-25(14-17)15-18-5-2-10-23-21(18)22/h2,5-10,17H,3-4,11-15H2,1H3,(H2,22,23)(H,24,26)
• InChIKey: PVHVDMQTQNETOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.560298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0024475
• LogD (pH = 7.4): 0.8108809
• Log P: 1.6713521
• 摩尔折射率: 108.1876 cm^3
• 极化性: 41.256416 Å^3
• 极化表面积: 80.48 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: 2
• Log P: 1.11
• LOG S: -2.83
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7