1-{1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-yl}piperidin-4-ol

• ChemBase编号: 709774
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(C(=O)N2CCC(N3CCC(CC3)O)CC2)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C21H27N5O2/c1-15-19(14-23-20(24-15)16-3-2-8-22-13-16)21(28)26-9-4-17(5-10-26)25-11-6-18(27)7-12-25/h2-3,8,13-14,17-18,27H,4-7,9-12H2,1H3
• InChIKey: VRWCXEYROFBNKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-4-yl}piperidin-4-ol
• 别名: 1'-{[4-methyl-2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2850978
• LogD (pH = 7.4): -1.62115
• Log P: -0.010616754
• 摩尔折射率: 118.6152 cm^3
• 极化性: 41.626747 Å^3
• 极化表面积: 82.45 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: 6
• 质子供体: 1
• Log P: -0.33
• LOG S: -3.01
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3