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

• ChemBase编号: 662497
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(N2CCC(CC2)Oc2ccncc2)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N1CCC(CC1)Oc1ccncc1
• InChI: InChI=1S/C19H25N5O2/c25-15-2-1-11-24(14-15)18-5-10-21-19(22-18)23-12-6-17(7-13-23)26-16-3-8-20-9-4-16/h3-5,8-10,15,17,25H,1-2,6-7,11-14H2
• InChIKey: IPCNVQRFEQQDNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.869825
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.12248541
• LogD (pH = 7.4): 1.5912863
• Log P: 1.749068
• 摩尔折射率: 101.1698 cm^3
• 极化性: 37.774353 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: 2.18
• LOG S: -3.65
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 4