N-(2-methoxyethyl)-1-{1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 528055
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2cnc(nc2)OC)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cnc(nc1)OC
• InChI: InChI=1S/C20H33N5O3/c1-27-11-7-21-19(26)17-4-3-8-25(15-17)18-5-9-24(10-6-18)14-16-12-22-20(28-2)23-13-16/h12-13,17-18H,3-11,14-15H2,1-2H3,(H,21,26)
• InChIKey: GDIPNHIOCSZINV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.835298
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.8426092
• LogD (pH = 7.4): -2.508699
• Log P: 0.13782915
• 摩尔折射率: 109.1156 cm^3
• 极化性: 42.196617 Å^3
• 极化表面积: 79.82 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: 7
• 质子供体: 1
• Log P: -0.23
• LOG S: -3.17
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 8