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

• ChemBase编号: 751415
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCN1C(=O)NCC1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCN1CCNC1=O
• InChI: InChI=1S/C18H30N4O3/c23-16-7-6-15(13-22(16)12-14-4-2-1-3-5-14)17(24)19-8-10-21-11-9-20-18(21)25/h14-15H,1-13H2,(H,19,24)(H,20,25)
• InChIKey: BHBZGRDFHACUME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9191885
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.037551668
• LogD (pH = 7.4): -0.037551545
• Log P: -0.037551425
• 摩尔折射率: 94.2001 cm^3
• 极化性: 36.506447 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.11
• LOG S: -3.27
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6