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

• ChemBase编号: 433444
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: N1(Cc2cnc(nc2)C2CCCCC2)C(CCN2CCOCC2)CCCC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C22H36N4O/c1-2-6-20(7-3-1)22-23-16-19(17-24-22)18-26-10-5-4-8-21(26)9-11-25-12-14-27-15-13-25/h16-17,20-21H,1-15,18H2
• InChIKey: UWJOKDXYMXYBRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.51321244
• LogD (pH = 7.4): 1.8237387
• Log P: 3.0999727
• 摩尔折射率: 110.8628 cm^3
• 极化性: 43.170578 Å^3
• 极化表面积: 41.49 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: 2.25
• LOG S: -2.83
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6