1-[2-(4-methoxyphenyl)ethyl]-N-[(3-methyloxetan-3-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 683310
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)CCC(C(=O)NCC2(COC2)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCC1(C)COC1
• InChI: InChI=1S/C20H28N2O4/c1-20(13-26-14-20)12-21-19(24)16-5-8-18(23)22(11-16)10-9-15-3-6-17(25-2)7-4-15/h3-4,6-7,16H,5,8-14H2,1-2H3,(H,21,24)
• InChIKey: PBRJSFGGOLNNNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-N-[(3-methyloxetan-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-N-[(3-methyloxetan-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-N-[(3-methyl-3-oxetanyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.587766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9619488
• LogD (pH = 7.4): 0.96194917
• Log P: 0.96194917
• 摩尔折射率: 98.5728 cm^3
• 极化性: 38.452488 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.78
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6