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

• ChemBase编号: 355484
• 分子式: C22H30ClN3O2
• 平均质量: 403.9455
• 单一同位素质量: 403.2026549
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: Clc1cccc(c1)c1oc(c(n1)CN1CCC(CC1)C(N1CCOCC1)C)C
• InChI: InChI=1S/C22H30ClN3O2/c1-16(26-10-12-27-13-11-26)18-6-8-25(9-7-18)15-21-17(2)28-22(24-21)19-4-3-5-20(23)14-19/h3-5,14,16,18H,6-13,15H2,1-2H3
• InChIKey: WKYMHFKKLVLEIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4733423
• LogD (pH = 7.4): 1.9162375
• Log P: 3.4518635
• 摩尔折射率: 123.6064 cm^3
• 极化性: 44.595333 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.67
• LOG S: -2.54
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5