1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 639403
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: c1(nc(ncc1CC)C)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1nc(C)ncc1CC
• InChI: InChI=1S/C21H35N5O2/c1-4-17-14-23-16(2)24-20(17)25-11-7-19(8-12-25)26-10-5-6-18(15-26)21(27)22-9-13-28-3/h14,18-19H,4-13,15H2,1-3H3,(H,22,27)
• InChIKey: ZLNQEGOJODCDTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572802
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2273974
• LogD (pH = 7.4): -0.30142066
• Log P: 1.8662604
• 摩尔折射率: 113.1724 cm^3
• 极化性: 42.802147 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.16
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7