5-[4-(2-methoxyethoxy)piperidine-1-carbonyl]-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one

• ChemBase编号: 342732
• 分子式: C23H34N2O5
• 平均质量: 418.52646
• 单一同位素质量: 418.2467722
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)OCCOC)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COCCOC1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C23H34N2O5/c1-28-15-16-30-21-10-13-24(14-11-21)23(27)19-5-8-22(26)25(17-19)12-9-18-3-6-20(29-2)7-4-18/h3-4,6-7,19,21H,5,8-17H2,1-2H3
• InChIKey: PJNBSXXUUWOPSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-methoxyethoxy)piperidine-1-carbonyl]-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one
• IUPAC传统名: 5-[4-(2-methoxyethoxy)piperidine-1-carbonyl]-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one
• 别名: 5-{[4-(2-methoxyethoxy)-1-piperidinyl]carbonyl}-1-[2-(4-methoxyphenyl)ethyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8773699
• LogD (pH = 7.4): 0.87737054
• Log P: 0.8773706
• 摩尔折射率: 114.8069 cm^3
• 极化性: 44.675396 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.62
• LOG S: -1.82
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7