1-(1-acetylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 333456
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)C)CCC(N2CCC(C(=O)NCCc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)C)NCCc1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-17(25)23-15-10-20(11-16-23)24-13-8-19(9-14-24)21(26)22-12-7-18-5-3-2-4-6-18/h2-6,19-20H,7-16H2,1H3,(H,22,26)
• InChIKey: YXFCIEPAELMUGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-acetylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(1-acetylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: 1'-acetyl-N-(2-phenylethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.042475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.362639
• LogD (pH = 7.4): -0.9058243
• Log P: 0.94684833
• 摩尔折射率: 104.1788 cm^3
• 极化性: 40.437023 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.27
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5