(1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methanamine

• ChemBase编号: 339819
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(nc(c(o1)C)CN1CC(CN)CCC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: NCC1CCCN(C1)Cc1nc(oc1C)c1cc(OC)ccc1OC
• InChI: InChI=1S/C19H27N3O3/c1-13-17(12-22-8-4-5-14(10-20)11-22)21-19(25-13)16-9-15(23-2)6-7-18(16)24-3/h6-7,9,14H,4-5,8,10-12,20H2,1-3H3
• InChIKey: KXDXYLMTAPVXRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methanamine
• IUPAC传统名: (1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methanamine
• 别名: 1-(1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1304011
• LogD (pH = 7.4): -1.2314957
• Log P: 1.5603302
• 摩尔折射率: 108.0666 cm^3
• 极化性: 38.599384 Å^3
• 极化表面积: 73.75 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: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.54
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 6