1-{1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]piperidin-4-yl}piperidin-4-ol

• ChemBase编号: 313365
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C21H29N5O/c1-15-3-4-19(16(2)23-15)20-5-10-22-21(24-20)26-11-6-17(7-12-26)25-13-8-18(27)9-14-25/h3-5,10,17-18,27H,6-9,11-14H2,1-2H3
• InChIKey: HEAHUULYEVIGGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]piperidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]piperidin-4-yl}piperidin-4-ol
• 别名: 1'-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179257
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4073734
• LogD (pH = 7.4): -0.3224634
• Log P: 1.2595747
• 摩尔折射率: 108.0626 cm^3
• 极化性: 42.374954 Å^3
• 极化表面积: 65.38 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: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.89
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3