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

• ChemBase编号: 479733
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(C(=O)CCC(C(=O)NCCCN2CCOCC2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C22H33N3O4/c1-28-20-6-3-18(4-7-20)9-12-25-17-19(5-8-21(25)26)22(27)23-10-2-11-24-13-15-29-16-14-24/h3-4,6-7,19H,2,5,8-17H2,1H3,(H,23,27)
• InChIKey: GXQJVYISKIFKSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.704559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9135761
• LogD (pH = 7.4): 0.45292604
• Log P: 0.59958774
• 摩尔折射率: 112.3502 cm^3
• 极化性: 43.656788 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 1.8
• LOG S: -1.52
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8