{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(piperidin-3-ylmethyl)amine

• ChemBase编号: 571161
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: c1(nc(c(o1)C)CN(CC1CNCCC1)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN(CC1CCCNC1)C
• InChI: InChI=1S/C19H26FN3O2/c1-13-18(12-23(2)11-14-5-4-8-21-10-14)22-19(25-13)16-7-6-15(24-3)9-17(16)20/h6-7,9,14,21H,4-5,8,10-12H2,1-3H3
• InChIKey: DHYPTIUENCQXOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2137423
• LogD (pH = 7.4): -0.61584127
• Log P: 2.2932837
• 摩尔折射率: 106.5944 cm^3
• 极化性: 37.57696 Å^3
• 极化表面积: 50.53 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: 1
• Log P: 2.86
• LOG S: -3.17
• 极化表面积: 50.53 Å^2
• 可自由旋转的化学键: 6