N-(4-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 854672
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(N2CCN(Cc3ccc(NC(=O)C)cc3)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C18H23N5O2/c1-14(24)20-16-5-3-15(4-6-16)13-22-9-11-23(12-10-22)18-19-8-7-17(21-18)25-2/h3-8H,9-13H2,1-2H3,(H,20,24)
• InChIKey: KTCWUVNARAXGQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355078
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3652791
• LogD (pH = 7.4): 1.8653395
• Log P: 2.0826547
• 摩尔折射率: 99.3993 cm^3
• 极化性: 36.678947 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.03
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5