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

• ChemBase编号: 606940
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: n1nc(cn1CC1CCN(C(=O)CC2CCCCCC2)CC1)CNC(=O)N
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)CNC(=O)N)CC1CCCCCC1
• InChI: InChI=1S/C19H32N6O2/c20-19(27)21-12-17-14-25(23-22-17)13-16-7-9-24(10-8-16)18(26)11-15-5-3-1-2-4-6-15/h14-16H,1-13H2,(H3,20,21,27)
• InChIKey: KEVHJUYREQFOIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.692227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1737425
• LogD (pH = 7.4): 1.1737449
• Log P: 1.173745
• 摩尔折射率: 114.3087 cm^3
• 极化性: 39.616478 Å^3
• 极化表面积: 106.14 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: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.41
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 6