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

• ChemBase编号: 571476
• 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)c1cc(C#N)ccc1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C22H30N4O3/c1-29-13-9-24-21(27)19-6-3-10-26(16-19)20-7-11-25(12-8-20)22(28)18-5-2-4-17(14-18)15-23/h2,4-5,14,19-20H,3,6-13,16H2,1H3,(H,24,27)
• InChIKey: YMVZTJSZVHEVIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.618795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6284666
• LogD (pH = 7.4): -1.3320851
• Log P: 0.75291663
• 摩尔折射率: 112.0928 cm^3
• 极化性: 42.75331 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: 0.07
• LOG S: -3.74
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 6