2-(4-chloro-2-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 775951
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: c1(CN2CC(Cn3cncc3)CCC2)c(OCC(=O)N)ccc(c1)Cl
• Canonical SMILES: NC(=O)COc1ccc(cc1CN1CCCC(C1)Cn1cncc1)Cl
• InChI: InChI=1S/C18H23ClN4O2/c19-16-3-4-17(25-12-18(20)24)15(8-16)11-22-6-1-2-14(9-22)10-23-7-5-21-13-23/h3-5,7-8,13-14H,1-2,6,9-12H2,(H2,20,24)
• InChIKey: JTSCXMIJSWOWIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(4-chloro-2-{[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(4-chloro-2-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.770992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2608526
• LogD (pH = 7.4): 0.7009297
• Log P: 1.4493027
• 摩尔折射率: 97.8672 cm^3
• 极化性: 37.787437 Å^3
• 极化表面积: 73.38 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: 1.28
• LOG S: -2.94
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 7