N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide

• ChemBase编号: 620378
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(n(ccn1)CC)CN1CC(CNC(=O)C2CCCCC2)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(C1)CNC(=O)C1CCCCC1
• InChI: InChI=1S/C18H30N4O/c1-2-22-11-9-19-17(22)14-21-10-8-15(13-21)12-20-18(23)16-6-4-3-5-7-16/h9,11,15-16H,2-8,10,12-14H2,1H3,(H,20,23)
• InChIKey: PVHHYCOUFKNEBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide
• IUPAC传统名: N-({1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide
• 别名: N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.90756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11504144
• LogD (pH = 7.4): 1.3657705
• Log P: 1.6509385
• 摩尔折射率: 92.6738 cm^3
• 极化性: 35.959244 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.77
• LOG S: -3.03
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6