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

• ChemBase编号: 445976
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2nc(cc(n2)C)C)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1nc(C)cc(n1)C
• InChI: InChI=1S/C21H35N5O2/c1-16-13-17(2)24-20(23-16)15-25-10-6-19(7-11-25)26-9-4-5-18(14-26)21(27)22-8-12-28-3/h13,18-19H,4-12,14-15H2,1-3H3,(H,22,27)
• InChIKey: MLZBZDHAXJJPIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.763241
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2486317
• LogD (pH = 7.4): -2.1854696
• Log P: 0.40925428
• 摩尔折射率: 111.4001 cm^3
• 极化性: 43.18607 Å^3
• 极化表面积: 70.59 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: 6
• 质子供体: 1
• Log P: 1.13
• LOG S: -3.0
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7