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

• ChemBase编号: 413947
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2ncc(cc2)CC)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccc(cn1)CC
• InChI: InChI=1S/C22H36N4O2/c1-3-18-6-7-20(24-15-18)17-25-12-8-21(9-13-25)26-11-4-5-19(16-26)22(27)23-10-14-28-2/h6-7,15,19,21H,3-5,8-14,16-17H2,1-2H3,(H,23,27)
• InChIKey: TUCMASXXCIWBFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.838974
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.595994
• LogD (pH = 7.4): -1.2861584
• Log P: 1.3620143
• 摩尔折射率: 113.0052 cm^3
• 极化性: 44.152573 Å^3
• 极化表面积: 57.7 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: 1.27
• LOG S: -1.82
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8