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

• ChemBase编号: 579994
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nc[nH]c2)C1)CCCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCOCC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C18H29N5O3/c24-17-3-2-15(18(25)20-5-4-16-12-19-14-21-16)13-23(17)7-1-6-22-8-10-26-11-9-22/h12,14-15H,1-11,13H2,(H,19,21)(H,20,25)
• InChIKey: HQOFXBHKIVPFLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.100279
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.534619
• LogD (pH = 7.4): -1.5028539
• Log P: -1.3313876
• 摩尔折射率: 98.264 cm^3
• 极化性: 37.983257 Å^3
• 极化表面积: 90.56 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: 5
• 质子供体: 2
• Log P: -1.67
• LOG S: -1.73
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 8