4-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl}morpholine

• ChemBase编号: 857812
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(C2CCN(Cc3cnc(cc3)OC)CC2)CCOCC1
• Canonical SMILES: COc1ccc(cn1)CN1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C16H25N3O2/c1-20-16-3-2-14(12-17-16)13-18-6-4-15(5-7-18)19-8-10-21-11-9-19/h2-3,12,15H,4-11,13H2,1H3
• InChIKey: VLCRBRMYJSVSEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl}morpholine
• IUPAC传统名: 4-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl}morpholine
• 别名: 4-{1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5067177
• LogD (pH = 7.4): -0.15305991
• Log P: 0.9420621
• 摩尔折射率: 83.7461 cm^3
• 极化性: 32.649834 Å^3
• 极化表面积: 37.83 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: 0.8
• LOG S: -1.0
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4