1-[1-(2-ethoxyacetyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 603460
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(C(=O)COCC)CC1
• Canonical SMILES: CCOCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C23H35N3O3/c1-2-29-18-22(27)25-15-11-21(12-16-25)26-14-6-9-20(17-26)23(28)24-13-10-19-7-4-3-5-8-19/h3-5,7-8,20-21H,2,6,9-18H2,1H3,(H,24,28)
• InChIKey: MIGSZEIGBHMEKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.96

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.829634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1035435
• LogD (pH = 7.4): -0.8304311
• Log P: 1.2854422
• 摩尔折射率: 115.2268 cm^3
• 极化性: 44.812405 Å^3
• 极化表面积: 61.88 Å^2