1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[1-(pyrazin-2-yl)propan-2-yl]urea

• ChemBase编号: 689056
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(NC(Cc1nccnc1)C)Nc1ccc(OC2CCN(CC2)C)cc1
• Canonical SMILES: CC(Cc1nccnc1)NC(=O)Nc1ccc(cc1)OC1CCN(CC1)C
• InChI: InChI=1S/C20H27N5O2/c1-15(13-17-14-21-9-10-22-17)23-20(26)24-16-3-5-18(6-4-16)27-19-7-11-25(2)12-8-19/h3-6,9-10,14-15,19H,7-8,11-13H2,1-2H3,(H2,23,24,26)
• InChIKey: MVDGVWUBEASRIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[1-(pyrazin-2-yl)propan-2-yl]urea
• IUPAC传统名: 1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[1-(pyrazin-2-yl)propan-2-yl]urea
• 别名: N-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-N'-(1-methyl-2-pyrazin-2-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 14.176551
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9442396
• LogD (pH = 7.4): -0.20852782
• Log P: 0.9944095
• 摩尔折射率: 105.3035 cm^3
• 极化性: 40.34959 Å^3
• 极化表面积: 79.38 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: 5
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.89
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6