1-{1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 534461
• 分子式: C20H34N6O2
• 平均质量: 390.52296
• 单一同位素质量: 390.27432436
• SMILES: c1(cc(ncn1)N(C)C)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C20H34N6O2/c1-24(2)18-13-19(23-15-22-18)25-10-6-17(7-11-25)26-9-4-5-16(14-26)20(27)21-8-12-28-3/h13,15-17H,4-12,14H2,1-3H3,(H,21,27)
• InChIKey: PQHXJOKPWFQVLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.560887
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.5541778
• LogD (pH = 7.4): -1.1514441
• Log P: 1.0803204
• 摩尔折射率: 113.6479 cm^3
• 极化性: 42.257435 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.94
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7