4-{4-ethyl-6-[3-(morpholin-4-yl)piperidin-1-yl]pyrimidin-2-yl}morpholine

• ChemBase编号: 692274
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1c(nc(cc1N1CC(N2CCOCC2)CCC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C19H31N5O2/c1-2-16-14-18(21-19(20-16)23-8-12-26-13-9-23)24-5-3-4-17(15-24)22-6-10-25-11-7-22/h14,17H,2-13,15H2,1H3
• InChIKey: FDHFYYHPHGBSAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-ethyl-6-[3-(morpholin-4-yl)piperidin-1-yl]pyrimidin-2-yl}morpholine
• IUPAC传统名: 4-{4-ethyl-6-[3-(morpholin-4-yl)piperidin-1-yl]pyrimidin-2-yl}morpholine
• 别名: 4-{4-ethyl-6-[3-(4-morpholinyl)-1-piperidinyl]-2-pyrimidinyl}morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.69685864
• LogD (pH = 7.4): 1.9689965
• Log P: 2.418181
• 摩尔折射率: 104.4367 cm^3
• 极化性: 39.094406 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.42
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 4