3-(1-acetylpiperidin-4-yl)-1-(2-methoxy-5-phenylphenyl)urea

• ChemBase编号: 667394
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(Nc1cc(ccc1OC)c1ccccc1)NC1CCN(C(=O)C)CC1
• Canonical SMILES: COc1ccc(cc1NC(=O)NC1CCN(CC1)C(=O)C)c1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-15(25)24-12-10-18(11-13-24)22-21(26)23-19-14-17(8-9-20(19)27-2)16-6-4-3-5-7-16/h3-9,14,18H,10-13H2,1-2H3,(H2,22,23,26)
• InChIKey: CJISNFVGFPNUEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-acetylpiperidin-4-yl)-1-(2-methoxy-5-phenylphenyl)urea
• IUPAC传统名: 3-(1-acetylpiperidin-4-yl)-1-(2-methoxy-5-phenylphenyl)urea
• 别名: N-(1-acetylpiperidin-4-yl)-N'-(4-methoxybiphenyl-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.900784
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.844341
• LogD (pH = 7.4): 1.8443283
• Log P: 1.8443413
• 摩尔折射率: 105.8161 cm^3
• 极化性: 41.333286 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.15
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4