N-(1,4-dioxan-2-ylmethyl)-4-(4-methylpiperazin-1-yl)benzamide

• ChemBase编号: 337850
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(c2ccc(C(=O)NCC3OCCOC3)cc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)NCC1COCCO1
• InChI: InChI=1S/C17H25N3O3/c1-19-6-8-20(9-7-19)15-4-2-14(3-5-15)17(21)18-12-16-13-22-10-11-23-16/h2-5,16H,6-13H2,1H3,(H,18,21)
• InChIKey: SSCAZIDLAPAXQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-4-(4-methylpiperazin-1-yl)benzamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-4-(4-methylpiperazin-1-yl)benzamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-4-(4-methylpiperazin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.665339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.447034
• LogD (pH = 7.4): 0.27565035
• Log P: 0.79701674
• 摩尔折射率: 90.3 cm^3
• 极化性: 34.17929 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.92
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4