3-ethyl-1-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}methyl)urea

• ChemBase编号: 439235
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(CNC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)NCC1CCN(CC1)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C16H29N5O/c1-4-15-19-12(3)14(20-15)11-21-8-6-13(7-9-21)10-18-16(22)17-5-2/h13H,4-11H2,1-3H3,(H,19,20)(H2,17,18,22)
• InChIKey: ZQLFARBKKICXHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}methyl)urea
• IUPAC传统名: 3-ethyl-1-({1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}methyl)urea
• 别名: N-ethyl-N'-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 14.385943
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.5833313
• LogD (pH = 7.4): -0.42889267
• Log P: 0.40870807
• 摩尔折射率: 89.0577 cm^3
• 极化性: 34.070107 Å^3
• 极化表面积: 73.05 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: 3
• Log P: 0.22
• LOG S: -2.94
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 6