1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 747115
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: n1c(nc(cc1N1CC(CN2CCCC2)(O)CCC1)C)N1CCCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCCC1)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H33N5O/c1-17-14-18(22-19(21-17)24-11-3-2-4-12-24)25-13-7-8-20(26,16-25)15-23-9-5-6-10-23/h14,26H,2-13,15-16H2,1H3
• InChIKey: FITBXSUDZYWJAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-[6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.02457
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3790674
• LogD (pH = 7.4): 0.29492858
• Log P: 2.6444762
• 摩尔折射率: 107.5257 cm^3
• 极化性: 40.15971 Å^3
• 极化表面积: 55.73 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: 3.33
• LOG S: -3.66
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4