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

• ChemBase编号: 484626
• 分子式: C25H27FN2O4
• 平均质量: 438.4912832
• 单一同位素质量: 438.19548557
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN1CCCC(C1)COc1cccc(c1)F)C
• InChI: InChI=1S/C25H27FN2O4/c1-17-23(27-24(32-17)19-8-10-20(11-9-19)25(29)30-2)15-28-12-4-5-18(14-28)16-31-22-7-3-6-21(26)13-22/h3,6-11,13,18H,4-5,12,14-16H2,1-2H3
• InChIKey: YZUYPRHMFSTVTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1999633
• LogD (pH = 7.4): 3.9273777
• Log P: 4.462885
• 摩尔折射率: 129.9843 cm^3
• 极化性: 46.38812 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.8
• LOG S: -5.73
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7