1-(1-benzoylpiperidin-4-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 597405
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1)c1ccccc1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C21H31N3O3/c1-27-15-11-22-20(25)18-8-5-12-24(16-18)19-9-13-23(14-10-19)21(26)17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3,(H,22,25)
• InChIKey: POOBYAJELDXMLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzoylpiperidin-4-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-benzoylpiperidin-4-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-benzoyl-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.633961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.487748
• LogD (pH = 7.4): -1.2009097
• Log P: 0.8968204
• 摩尔折射率: 106.3712 cm^3
• 极化性: 40.915047 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.32
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6