ethyl 2-(1-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)acetate

• ChemBase编号: 315930
• 分子式: C20H25FN2O3
• 平均质量: 360.4225032
• 单一同位素质量: 360.18492089
• SMILES: n1c(c(oc1c1cc(F)ccc1)C)CN1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1nc(oc1C)c1cccc(c1)F
• InChI: InChI=1S/C20H25FN2O3/c1-3-25-19(24)12-17-9-4-5-10-23(17)13-18-14(2)26-20(22-18)15-7-6-8-16(21)11-15/h6-8,11,17H,3-5,9-10,12-13H2,1-2H3
• InChIKey: WDZDKHCFLCXBJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2055739
• LogD (pH = 7.4): 2.9238682
• Log P: 3.4328706
• 摩尔折射率: 107.3695 cm^3
• 极化性: 37.9914 Å^3
• 极化表面积: 55.57 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: 5
• 质子供体: 0
• Log P: 4.12
• LOG S: -3.97
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5