4-(piperidin-1-ylmethyl)-N-[2-(pyrazin-2-yl)ethyl]benzamide

• ChemBase编号: 710776
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C(=O)(c1ccc(CN2CCCCC2)cc1)NCCc1nccnc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCCc1cnccn1
• InChI: InChI=1S/C19H24N4O/c24-19(22-9-8-18-14-20-10-11-21-18)17-6-4-16(5-7-17)15-23-12-2-1-3-13-23/h4-7,10-11,14H,1-3,8-9,12-13,15H2,(H,22,24)
• InChIKey: KVPBXXYXNNXYGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-ylmethyl)-N-[2-(pyrazin-2-yl)ethyl]benzamide
• IUPAC传统名: 4-(piperidin-1-ylmethyl)-N-[2-(pyrazin-2-yl)ethyl]benzamide
• 别名: 4-(1-piperidinylmethyl)-N-[2-(2-pyrazinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.931145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7274863
• LogD (pH = 7.4): -0.1109547
• Log P: 1.4469379
• 摩尔折射率: 95.1938 cm^3
• 极化性: 36.486237 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.34
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6