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

• ChemBase编号: 795469
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: c1(N2CCC(N3CC(C(=O)NCCOC)CCC3)CC2)ncncc1CCC
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)N1CCCC(C1)C(=O)NCCOC
• InChI: InChI=1S/C21H35N5O2/c1-3-5-17-14-22-16-24-20(17)25-11-7-19(8-12-25)26-10-4-6-18(15-26)21(27)23-9-13-28-2/h14,16,18-19H,3-13,15H2,1-2H3,(H,23,27)
• InChIKey: XIUHNDPTWPQMCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.551163
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7280474
• LogD (pH = 7.4): -0.34764162
• Log P: 1.7803777
• 摩尔折射率: 113.149 cm^3
• 极化性: 42.878162 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.37
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8