1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 564945
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(c(c(ncn1)C)C)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C20H33N5O2/c1-15-16(2)22-14-23-19(15)24-10-6-18(7-11-24)25-9-4-5-17(13-25)20(26)21-8-12-27-3/h14,17-18H,4-13H2,1-3H3,(H,21,26)
• InChIKey: HQQDMABBXMHQMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-(5,6-dimethylpyrimidin-4-yl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.568324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7941685
• LogD (pH = 7.4): -1.1287363
• Log P: 1.0226105
• 摩尔折射率: 108.5385 cm^3
• 极化性: 40.962708 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.75
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6