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

• ChemBase编号: 499096
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: n1c(cc(o1)CN1C(CCN2CCOCC2)CCCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1noc(c1)CN1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C21H35N3O2/c1-2-6-18(7-3-1)21-16-20(26-22-21)17-24-10-5-4-8-19(24)9-11-23-12-14-25-15-13-23/h16,18-19H,1-15,17H2
• InChIKey: REKKAECUARAAPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.28556713
• LogD (pH = 7.4): 1.9295315
• Log P: 3.2142985
• 摩尔折射率: 105.4851 cm^3
• 极化性: 40.93309 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.25
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 6