4-(1-{4-[6-(piperidin-1-yl)pyrimidin-4-yl]phenyl}ethyl)morpholine

• ChemBase编号: 519280
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(cc(ncn1)c1ccc(C(N2CCOCC2)C)cc1)N1CCCCC1
• Canonical SMILES: CC(c1ccc(cc1)c1ncnc(c1)N1CCCCC1)N1CCOCC1
• InChI: InChI=1S/C21H28N4O/c1-17(24-11-13-26-14-12-24)18-5-7-19(8-6-18)20-15-21(23-16-22-20)25-9-3-2-4-10-25/h5-8,15-17H,2-4,9-14H2,1H3
• InChIKey: KSMLCVBGLSKOHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{4-[6-(piperidin-1-yl)pyrimidin-4-yl]phenyl}ethyl)morpholine
• IUPAC传统名: 4-(1-{4-[6-(piperidin-1-yl)pyrimidin-4-yl]phenyl}ethyl)morpholine
• 别名: 4-{1-[4-(6-piperidin-1-ylpyrimidin-4-yl)phenyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7858593
• LogD (pH = 7.4): 3.4516149
• Log P: 3.77515
• 摩尔折射率: 106.4066 cm^3
• 极化性: 41.66905 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.85
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4