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

• ChemBase编号: 719800
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1(onc(c1)CC)CN1C(CN2CCOCC2)CCCC1
• Canonical SMILES: CCc1noc(c1)CN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C16H27N3O2/c1-2-14-11-16(21-17-14)13-19-6-4-3-5-15(19)12-18-7-9-20-10-8-18/h11,15H,2-10,12-13H2,1H3
• InChIKey: MNOXXMKHFMTFEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0069816
• LogD (pH = 7.4): 0.7729782
• Log P: 1.7413723
• 摩尔折射率: 84.0444 cm^3
• 极化性: 32.45664 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: 1.01
• LOG S: -1.2
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5