1-{6-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 584025
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(cc(N2CCN(c3cc(nc(c3)C)C)CC2)ncn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncnc(c1)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C20H28N6O/c1-15-11-17(12-16(2)23-15)24-7-9-26(10-8-24)20-13-19(21-14-22-20)25-5-3-18(27)4-6-25/h11-14,18,27H,3-10H2,1-2H3
• InChIKey: ZATLSFQUYLDDCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{6-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]pyrimidin-4-yl}piperidin-4-ol
• 别名: 1-{6-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]-4-pyrimidinyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177716
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6601497
• LogD (pH = 7.4): -0.17038032
• Log P: 1.5561055
• 摩尔折射率: 109.5055 cm^3
• 极化性: 39.911465 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3