1-(2-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 637002
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1c(N2CCC(CC2)O)ccnc1c1ccc(C(N2CCCCC2)C)cc1
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)c1ccc(cc1)C(N1CCCCC1)C
• InChI: InChI=1S/C22H30N4O/c1-17(25-13-3-2-4-14-25)18-5-7-19(8-6-18)22-23-12-9-21(24-22)26-15-10-20(27)11-16-26/h5-9,12,17,20,27H,2-4,10-11,13-16H2,1H3
• InChIKey: HKTYLUQITYWVCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidin-4-yl)piperidin-4-ol
• 别名: 1-{2-[4-(1-piperidin-1-ylethyl)phenyl]pyrimidin-4-yl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.01320106
• LogD (pH = 7.4): 1.5526478
• Log P: 3.7059803
• 摩尔折射率: 121.7033 cm^3
• 极化性: 42.74915 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.94
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4