1-{2-[4-(pyridin-3-yloxy)piperidin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 758068
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(N2CCC(CC2)Oc2cnccc2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C18H23N5O2/c24-14-4-9-23(13-14)17-3-8-20-18(21-17)22-10-5-15(6-11-22)25-16-2-1-7-19-12-16/h1-3,7-8,12,14-15,24H,4-6,9-11,13H2
• InChIKey: LZXZISCJXNZYLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(pyridin-3-yloxy)piperidin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: 1-{2-[4-(pyridin-3-yloxy)piperidin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: 1-{2-[4-(pyridin-3-yloxy)piperidin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.829905
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.012574724
• LogD (pH = 7.4): 1.1160548
• Log P: 1.2317053
• 摩尔折射率: 96.5252 cm^3
• 极化性: 35.940556 Å^3
• 极化表面积: 74.61 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: 1
• Log P: 1.62
• LOG S: -3.07
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 4