2,2-diethyl-4-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]morpholine

• ChemBase编号: 578540
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(nc(nc(c1)C1CNCCC1)C)N1CC(OCC1)(CC)CC
• Canonical SMILES: CCC1(CC)OCCN(C1)c1cc(nc(n1)C)C1CCCNC1
• InChI: InChI=1S/C18H30N4O/c1-4-18(5-2)13-22(9-10-23-18)17-11-16(20-14(3)21-17)15-7-6-8-19-12-15/h11,15,19H,4-10,12-13H2,1-3H3
• InChIKey: UDTXFJDFVSOSOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-diethyl-4-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]morpholine
• IUPAC传统名: 2,2-diethyl-4-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]morpholine
• 别名: 2,2-diethyl-4-(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41290042
• LogD (pH = 7.4): 0.73921055
• Log P: 3.0056608
• 摩尔折射率: 94.1374 cm^3
• 极化性: 36.059586 Å^3
• 极化表面积: 50.28 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: 1
• Log P: 2.32
• LOG S: -2.5
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4