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

• ChemBase编号: 716095
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(N2CC(OCc3ncccc3)CCC2)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C20H27N5O2/c26-17-7-12-24(13-8-17)19-6-10-22-20(23-19)25-11-3-5-18(14-25)27-15-16-4-1-2-9-21-16/h1-2,4,6,9-10,17-18,26H,3,5,7-8,11-15H2
• InChIKey: KAOKUOLFVCKCHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.70604694
• LogD (pH = 7.4): 1.7496767
• Log P: 1.8639879
• 摩尔折射率: 105.7515 cm^3
• 极化性: 39.62559 Å^3
• 极化表面积: 74.61 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: 1
• Log P: 1.45
• LOG S: -1.83
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 5