4-{6-[1-(2-ethoxyethyl)piperidin-3-yl]-2-methylpyrimidin-4-yl}morpholine

• ChemBase编号: 585866
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(nc(nc(c1)C1CN(CCC1)CCOCC)C)N1CCOCC1
• Canonical SMILES: CCOCCN1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C18H30N4O2/c1-3-23-10-7-21-6-4-5-16(14-21)17-13-18(20-15(2)19-17)22-8-11-24-12-9-22/h13,16H,3-12,14H2,1-2H3
• InChIKey: JSYKQCXWBNYGCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[1-(2-ethoxyethyl)piperidin-3-yl]-2-methylpyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{6-[1-(2-ethoxyethyl)piperidin-3-yl]-2-methylpyrimidin-4-yl}morpholine
• 别名: 4-{6-[1-(2-ethoxyethyl)-3-piperidinyl]-2-methyl-4-pyrimidinyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6159795
• LogD (pH = 7.4): 1.239891
• Log P: 2.0924816
• 摩尔折射率: 97.1192 cm^3
• 极化性: 36.75689 Å^3
• 极化表面积: 50.72 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: 0.76
• LOG S: -1.28
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6