2-(2-fluoro-5-methoxyphenyl)-5-methyl-4-{octahydro-1H-pyrido[1,2-a]piperazin-2-ylmethyl}-1,3-oxazole

• ChemBase编号: 681124
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: c1(nc(c(o1)C)CN1CC2N(CC1)CCCC2)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1oc(c(n1)CN1CCN2C(C1)CCCC2)C)F
• InChI: InChI=1S/C20H26FN3O2/c1-14-19(13-23-9-10-24-8-4-3-5-15(24)12-23)22-20(26-14)17-11-16(25-2)6-7-18(17)21/h6-7,11,15H,3-5,8-10,12-13H2,1-2H3
• InChIKey: WKMHYHKPNCADRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-5-methoxyphenyl)-5-methyl-4-{octahydro-1H-pyrido[1,2-a]piperazin-2-ylmethyl}-1,3-oxazole
• IUPAC传统名: 2-(2-fluoro-5-methoxyphenyl)-5-methyl-4-{octahydropyrido[1,2-a]piperazin-2-ylmethyl}-1,3-oxazole
• 别名: 2-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}octahydro-2H-pyrido[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18433104
• LogD (pH = 7.4): 1.5242873
• Log P: 2.904621
• 摩尔折射率: 109.5811 cm^3
• 极化性: 38.694546 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.02
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4