1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 475212
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: N1(C(=O)CCC(C(=O)NCCN2C(=O)NCC2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C20H28N4O4/c1-28-17-5-2-15(3-6-17)8-11-24-14-16(4-7-18(24)25)19(26)21-9-12-23-13-10-22-20(23)27/h2-3,5-6,16H,4,7-14H2,1H3,(H,21,26)(H,22,27)
• InChIKey: USYMVJQAHJAUHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.914389
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2963718
• LogD (pH = 7.4): -0.29637176
• Log P: -0.29637164
• 摩尔折射率: 104.2859 cm^3
• 极化性: 40.13694 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -3.22
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7