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

• ChemBase编号: 776332
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N1(C(C2CCN(Cc3cnc(cc3)OC)CC2)C)CCOCC1
• Canonical SMILES: COc1ccc(cn1)CN1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C18H29N3O2/c1-15(21-9-11-23-12-10-21)17-5-7-20(8-6-17)14-16-3-4-18(22-2)19-13-16/h3-4,13,15,17H,5-12,14H2,1-2H3
• InChIKey: INXPAZFWTHWXJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.3740342
• LogD (pH = 7.4): 0.076023266
• Log P: 1.8192378
• 摩尔折射率: 92.9829 cm^3
• 极化性: 36.33416 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -1.73
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5