N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 654368
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-22-12-5-6-16(14-22)9-10-20-18(24)15-23-13-11-21-19(23)17-7-3-2-4-8-17/h2-4,7-8,11,13,16H,5-6,9-10,12,14-15H2,1H3,(H,20,24)
• InChIKey: OGBPXQMHYZRJLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.718637
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9910557
• LogD (pH = 7.4): -0.09003626
• Log P: 1.9299144
• 摩尔折射率: 106.6847 cm^3
• 极化性: 37.840466 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.95
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6