N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 611428
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1(CC(C(=O)NCCCn2c(ncc2)CC)CCC1)C1CCOCC1
• Canonical SMILES: CCc1nccn1CCCNC(=O)C1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C19H32N4O2/c1-2-18-20-9-12-22(18)11-4-8-21-19(24)16-5-3-10-23(15-16)17-6-13-25-14-7-17/h9,12,16-17H,2-8,10-11,13-15H2,1H3,(H,21,24)
• InChIKey: FKAGEZUTORWHPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(2-ethylimidazol-1-yl)propyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.855033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8650947
• LogD (pH = 7.4): -2.144203
• Log P: 0.58759433
• 摩尔折射率: 99.2839 cm^3
• 极化性: 38.50167 Å^3
• 极化表面积: 59.39 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: 2.15
• LOG S: -3.58
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7