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

• ChemBase编号: 607941
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1)c1c(C#N)cccc1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C22H30N4O3/c1-29-14-10-24-21(27)18-6-4-11-26(16-18)19-8-12-25(13-9-19)22(28)20-7-3-2-5-17(20)15-23/h2-3,5,7,18-19H,4,6,8-14,16H2,1H3,(H,24,27)
• InChIKey: GSMSBWONEYOELC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.59011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.622228
• LogD (pH = 7.4): -1.3079476
• Log P: 0.75291663
• 摩尔折射率: 112.0928 cm^3
• 极化性: 42.755978 Å^3
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -3.39
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 6