N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(oxolan-2-ylmethoxy)acetamide

• ChemBase编号: 766720
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)COCC2OCCC2)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)COCC1CCCO1
• InChI: InChI=1S/C18H28N4O3/c1-21-7-9-22(10-8-21)18-15(4-2-6-19-18)12-20-17(23)14-24-13-16-5-3-11-25-16/h2,4,6,16H,3,5,7-14H2,1H3,(H,20,23)
• InChIKey: MXWJANGSSDPRLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(oxolan-2-ylmethoxy)acetamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(oxolan-2-ylmethoxy)acetamide
• 别名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(tetrahydrofuran-2-ylmethoxy)acetamide

理论计算性质

Provided by Chembridge

• Log P: -0.56
• LOG S: -2.57
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 97.3186 cm^3
• 极化性: 37.184944 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.125127
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.501203
• LogD (pH = 7.4): 0.18511721
• Log P: 0.49427688