3-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 439106
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(CC2(CCNC2)O)CCC(CC1)OCc1cnccc1
• Canonical SMILES: OC1(CNCC1)CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C16H25N3O2/c20-16(5-7-18-12-16)13-19-8-3-15(4-9-19)21-11-14-2-1-6-17-10-14/h1-2,6,10,15,18,20H,3-5,7-9,11-13H2
• InChIKey: UXRXEWLKQLTLKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrrolidin-3-ol
• 别名: 3-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.01647
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.096244
• LogD (pH = 7.4): -4.026714
• Log P: -0.5243786
• 摩尔折射率: 82.3922 cm^3
• 极化性: 32.587624 Å^3
• 极化表面积: 57.62 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: 2
• Log P: 0.18
• LOG S: 0.54
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 5