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

• ChemBase编号: 783219
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(nc(nc(c1)C1CCN(CC1)CCCOC)C)N1CCOCC1
• Canonical SMILES: COCCCN1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C18H30N4O2/c1-15-19-17(14-18(20-15)22-9-12-24-13-10-22)16-4-7-21(8-5-16)6-3-11-23-2/h14,16H,3-13H2,1-2H3
• InChIKey: AVPVAXWPNYBJJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[1-(3-methoxypropyl)piperidin-4-yl]-2-methylpyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{6-[1-(3-methoxypropyl)piperidin-4-yl]-2-methylpyrimidin-4-yl}morpholine
• 别名: 4-{6-[1-(3-methoxypropyl)-4-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): -1.8552734
• LogD (pH = 7.4): -0.0071759657
• Log P: 1.6698133
• 摩尔折射率: 97.39 cm^3
• 极化性: 36.757267 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: 0.31
• LOG S: -0.9
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6