{[1-(1-cycloheptanecarbonylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}urea

• ChemBase编号: 362450
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: n1n(cc(n1)CNC(=O)N)C1CCN(C(=O)C2CCCCCC2)CC1
• Canonical SMILES: O=C(C1CCCCCC1)N1CCC(CC1)n1nnc(c1)CNC(=O)N
• InChI: InChI=1S/C17H28N6O2/c18-17(25)19-11-14-12-23(21-20-14)15-7-9-22(10-8-15)16(24)13-5-3-1-2-4-6-13/h12-13,15H,1-11H2,(H3,18,19,25)
• InChIKey: KRESLZXDGPCQBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(1-cycloheptanecarbonylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}urea
• IUPAC传统名: [1-(1-cycloheptanecarbonylpiperidin-4-yl)-1,2,3-triazol-4-yl]methylurea
• 别名: N-({1-[1-(cycloheptylcarbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 14.514871
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.52453876
• LogD (pH = 7.4): 0.5245427
• Log P: 0.52454275
• 摩尔折射率: 104.9156 cm^3
• 极化性: 36.026794 Å^3
• 极化表面积: 106.14 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: 4
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.46
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 4