1-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine

• ChemBase编号: 385282
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(nc(no1)C)C1N(Cc2c(OCC(=C)C)c(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1OCC(=C)C)CN1CCCCC1c1onc(n1)C
• InChI: InChI=1S/C20H27N3O3/c1-14(2)13-25-19-16(8-7-10-18(19)24-4)12-23-11-6-5-9-17(23)20-21-15(3)22-26-20/h7-8,10,17H,1,5-6,9,11-13H2,2-4H3
• InChIKey: JNVHYRPAWBFZSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine
• IUPAC传统名: 1-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine
• 别名: 1-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]benzyl}-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7383754
• LogD (pH = 7.4): 3.6334515
• Log P: 3.6732354
• 摩尔折射率: 102.0392 cm^3
• 极化性: 38.956314 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.68
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7