N-[3-(4-ethylpiperazin-1-yl)propyl]-4-(piperidin-3-yl)benzamide

• ChemBase编号: 706127
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: C(=O)(c1ccc(cc1)C1CNCCC1)NCCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCNC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C21H34N4O/c1-2-24-13-15-25(16-14-24)12-4-11-23-21(26)19-8-6-18(7-9-19)20-5-3-10-22-17-20/h6-9,20,22H,2-5,10-17H2,1H3,(H,23,26)
• InChIKey: WLKYZMQPKJZLIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-ethylpiperazin-1-yl)propyl]-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[3-(4-ethylpiperazin-1-yl)propyl]-4-(piperidin-3-yl)benzamide
• 别名: N-[3-(4-ethylpiperazin-1-yl)propyl]-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.1377325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.703857
• LogD (pH = 7.4): -2.274557
• Log P: 1.5131127
• 摩尔折射率: 109.0603 cm^3
• 极化性: 41.997185 Å^3
• 极化表面积: 47.61 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: 2
• Log P: 1.42
• LOG S: -3.03
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 7