4-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)morpholine

• ChemBase编号: 632158
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: N1(Cc2ncc(cc2)CC)CCC(CN2CCOCC2)CC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C18H29N3O/c1-2-16-3-4-18(19-13-16)15-20-7-5-17(6-8-20)14-21-9-11-22-12-10-21/h3-4,13,17H,2,5-12,14-15H2,1H3
• InChIKey: XAZGAYGIHBOJPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)morpholine
• 别名: 4-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)morpholine

理论计算性质

JChem

• LogD (pH = 5.5): -2.4126973
• LogD (pH = 7.4): 0.86878633
• Log P: 2.0053384
• 摩尔折射率: 90.9074 cm^3
• 极化性: 35.58792 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 1.47
• LOG S: -0.36
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0