3-(2-methyl-1-benzofuran-7-yl)-1-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]urea

• ChemBase编号: 664869
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c12oc(cc1cccc2NC(=O)NCC(N1CCCCC1)c1cnccc1)C
• Canonical SMILES: O=C(Nc1cccc2c1oc(c2)C)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C22H26N4O2/c1-16-13-17-7-5-9-19(21(17)28-16)25-22(27)24-15-20(18-8-6-10-23-14-18)26-11-3-2-4-12-26/h5-10,13-14,20H,2-4,11-12,15H2,1H3,(H2,24,25,27)
• InChIKey: NMMKGCXMCANCLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1-benzofuran-7-yl)-1-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]urea
• IUPAC传统名: 3-(2-methyl-1-benzofuran-7-yl)-1-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]urea
• 别名: N-(2-methyl-1-benzofuran-7-yl)-N'-(2-piperidin-1-yl-2-pyridin-3-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 11.571653
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.70296127
• LogD (pH = 7.4): 2.4115708
• Log P: 2.8953497
• 摩尔折射率: 110.7722 cm^3
• 极化性: 43.033165 Å^3
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.46
• LOG S: -3.61
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 5