2-{[1-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperidin-4-yl]oxy}pyrimidine

• ChemBase编号: 689116
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(OCC(=C)C)c(OC)ccc1)CN1CCC(Oc2ncccn2)CC1
• Canonical SMILES: COc1cccc(c1OCC(=C)C)CN1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C21H27N3O3/c1-16(2)15-26-20-17(6-4-7-19(20)25-3)14-24-12-8-18(9-13-24)27-21-22-10-5-11-23-21/h4-7,10-11,18H,1,8-9,12-15H2,2-3H3
• InChIKey: OEBKFXLPYMGFAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperidin-4-yl]oxy}pyrimidine
• IUPAC传统名: 2-{[1-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperidin-4-yl]oxy}pyrimidine
• 别名: 2-[(1-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]benzyl}piperidin-4-yl)oxy]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0258601
• LogD (pH = 7.4): 2.6477618
• Log P: 2.981398
• 摩尔折射率: 105.5663 cm^3
• 极化性: 40.980965 Å^3
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.72
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 8