4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-[1-(pyrimidin-4-yl)ethyl]benzamide

• ChemBase编号: 638903
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: C(=O)(NC(c1ncncc1)C)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: CC(c1ccncn1)NC(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C26H30N4O2/c1-20(25-11-15-27-19-28-25)29-26(31)22-7-9-23(10-8-22)32-24-13-17-30(18-14-24)16-12-21-5-3-2-4-6-21/h2-11,15,19-20,24H,12-14,16-18H2,1H3,(H,29,31)
• InChIKey: LCZODDUEERLERA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-[1-(pyrimidin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}-N-[1-(pyrimidin-4-yl)ethyl]benzamide
• 别名: 4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}-N-[1-(4-pyrimidinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.957028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26708046
• LogD (pH = 7.4): 1.9268395
• Log P: 3.3810303
• 摩尔折射率: 126.5636 cm^3
• 极化性: 48.530994 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -5.29
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8