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

• ChemBase编号: 390061
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: N1(CC2(CCNC2)O)CCC(Oc2ccncc2)CC1
• Canonical SMILES: OC1(CNCC1)CN1CCC(CC1)Oc1ccncc1
• InChI: InChI=1S/C15H23N3O2/c19-15(5-8-17-11-15)12-18-9-3-14(4-10-18)20-13-1-6-16-7-2-13/h1-2,6-7,14,17,19H,3-5,8-12H2
• InChIKey: WKKDISQIAQZFQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.016302
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.364973
• LogD (pH = 7.4): -3.880925
• Log P: -0.5578266
• 摩尔折射率: 77.2883 cm^3
• 极化性: 30.734 Å^3
• 极化表面积: 57.62 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: 2
• Log P: 0.5
• LOG S: -0.64
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 4