N-({6-[4-(pentan-3-yl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 846482
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1(c2ncc(CNC(=O)C)cc2)CCN(CC1)C(CC)CC
• Canonical SMILES: CCC(N1CCN(CC1)c1ccc(cn1)CNC(=O)C)CC
• InChI: InChI=1S/C17H28N4O/c1-4-16(5-2)20-8-10-21(11-9-20)17-7-6-15(13-19-17)12-18-14(3)22/h6-7,13,16H,4-5,8-12H2,1-3H3,(H,18,22)
• InChIKey: XXFUUCPGAFRRDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-[4-(pentan-3-yl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({6-[4-(pentan-3-yl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide
• 别名: N-({6-[4-(1-ethylpropyl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.400163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0182942
• LogD (pH = 7.4): 0.7652797
• Log P: 2.068237
• 摩尔折射率: 90.8259 cm^3
• 极化性: 34.669464 Å^3
• 极化表面积: 48.47 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: 1.28
• LOG S: -2.52
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6