2-(1-ethylpiperidin-4-yl)-N-[phenyl(pyridin-4-yl)methyl]acetamide

• ChemBase编号: 676634
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N(C(=O)CC1CCN(CC1)CC)C(c1ccncc1)c1ccccc1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C21H27N3O/c1-2-24-14-10-17(11-15-24)16-20(25)23-21(18-6-4-3-5-7-18)19-8-12-22-13-9-19/h3-9,12-13,17,21H,2,10-11,14-16H2,1H3,(H,23,25)
• InChIKey: VWPNXJFNLKNYOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-[phenyl(pyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-[phenyl(pyridin-4-yl)methyl]acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-[phenyl(4-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.442971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8142275
• LogD (pH = 7.4): 0.86074966
• Log P: 2.516464
• 摩尔折射率: 101.1511 cm^3
• 极化性: 39.45811 Å^3
• 极化表面积: 45.23 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: 2.39
• LOG S: -2.4
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6