5-methoxy-2-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)pyridin-4-ol

• ChemBase编号: 349914
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: N1(Cc2ncc(c(c2)O)OC)C(CCN2CCOCC2)CCCC1
• Canonical SMILES: COc1cnc(cc1O)CN1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C18H29N3O3/c1-23-18-13-19-15(12-17(18)22)14-21-6-3-2-4-16(21)5-7-20-8-10-24-11-9-20/h12-13,16H,2-11,14H2,1H3,(H,19,22)
• InChIKey: KUEHLRKYXUNFSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)pyridin-4-ol
• IUPAC传统名: 5-methoxy-2-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)pyridin-4-ol
• 别名: 5-methoxy-2-({2-[2-(4-morpholinyl)ethyl]-1-piperidinyl}methyl)-4-pyridinol

理论计算性质

JChem

• Acid pKa: 10.73598
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5462817
• LogD (pH = 7.4): 0.4405076
• Log P: 1.0874425
• 摩尔折射率: 94.1369 cm^3
• 极化性: 36.938118 Å^3
• 极化表面积: 58.06 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: 6
• 质子供体: 1
• Log P: -0.92
• LOG S: 0.15
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 6