1-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea

• ChemBase编号: 426816
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(Nc1c(OCC(=C)C)cccc1)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: CC(=C)COc1ccccc1NC(=O)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H28N4O2/c1-17(2)16-28-21-9-4-3-8-20(21)25-22(27)24-18-10-13-26(14-11-18)15-19-7-5-6-12-23-19/h3-9,12,18H,1,10-11,13-16H2,2H3,(H2,24,25,27)
• InChIKey: DOLQXZCQZIXVDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
• IUPAC传统名: 1-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
• 别名: N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-N'-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 11.969554
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.86698884
• LogD (pH = 7.4): 2.334454
• Log P: 2.5331051
• 摩尔折射率: 111.7869 cm^3
• 极化性: 42.845875 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.15
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7