N-ethyl-4-(piperidin-3-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase编号: 522566
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(=O)(N(CCn1nccc1)CC)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)C1CCCNC1)CCn1cccn1
• InChI: InChI=1S/C19H26N4O/c1-2-22(13-14-23-12-4-11-21-23)19(24)17-8-6-16(7-9-17)18-5-3-10-20-15-18/h4,6-9,11-12,18,20H,2-3,5,10,13-15H2,1H3
• InChIKey: HJCLAJMKYNRTRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-(piperidin-3-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide
• IUPAC传统名: N-ethyl-4-(piperidin-3-yl)-N-[2-(pyrazol-1-yl)ethyl]benzamide
• 别名: N-ethyl-4-piperidin-3-yl-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1778084
• LogD (pH = 7.4): -0.4654584
• Log P: 2.0406458
• 摩尔折射率: 108.0148 cm^3
• 极化性: 36.85433 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.91
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6