1-ethyl-5-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}piperidin-2-one

• ChemBase编号: 488146
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C(=O)(C1CN(C(=O)CC1)CC)N1CCC(Cn2c(ncc2)C)CC1
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)N1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C18H28N4O2/c1-3-20-13-16(4-5-17(20)23)18(24)21-9-6-15(7-10-21)12-22-11-8-19-14(22)2/h8,11,15-16H,3-7,9-10,12-13H2,1-2H3
• InChIKey: BVOBVZWHPUILBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}piperidin-2-one
• IUPAC传统名: 1-ethyl-5-{4-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbonyl}piperidin-2-one
• 别名: 1-ethyl-5-({4-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}carbonyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0494009
• LogD (pH = 7.4): -0.28103572
• Log P: -0.036741123
• 摩尔折射率: 92.8369 cm^3
• 极化性: 35.584087 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.18
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4