4-(piperidin-3-yl)-N-[2-(pyrazin-2-yl)ethyl]benzamide

• ChemBase编号: 447653
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: C(=O)(c1ccc(cc1)C1CNCCC1)NCCc1nccnc1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCCc1cnccn1
• InChI: InChI=1S/C18H22N4O/c23-18(22-9-7-17-13-20-10-11-21-17)15-5-3-14(4-6-15)16-2-1-8-19-12-16/h3-6,10-11,13,16,19H,1-2,7-9,12H2,(H,22,23)
• InChIKey: REWJHLCDOLYWLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-3-yl)-N-[2-(pyrazin-2-yl)ethyl]benzamide
• IUPAC传统名: 4-(piperidin-3-yl)-N-[2-(pyrazin-2-yl)ethyl]benzamide
• 别名: 4-piperidin-3-yl-N-(2-pyrazin-2-ylethyl)benzamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 0.71
• LOG S: -2.07
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): -2.380196
• LogD (pH = 7.4): -1.6688889
• Log P: 0.8381937
• 摩尔折射率: 89.8531 cm^3
• 极化性: 34.567974 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.13302
• 质子受体: 4
• 质子供体: 2