1-(4-acetylphenyl)-3-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]urea

• ChemBase编号: 835716
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(NCC(N1CCCCC1)c1cnccc1)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)C)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C21H26N4O2/c1-16(26)17-7-9-19(10-8-17)24-21(27)23-15-20(18-6-5-11-22-14-18)25-12-3-2-4-13-25/h5-11,14,20H,2-4,12-13,15H2,1H3,(H2,23,24,27)
• InChIKey: XPJUTJFHPMPCPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetylphenyl)-3-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]urea
• IUPAC传统名: 1-(4-acetylphenyl)-3-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]urea
• 别名: N-(4-acetylphenyl)-N'-(2-piperidin-1-yl-2-pyridin-3-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.006774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12909794
• LogD (pH = 7.4): 1.5882182
• Log P: 2.0943127
• 摩尔折射率: 107.1842 cm^3
• 极化性: 40.61517 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 2.43
• LOG S: -2.65
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6