2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-1-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]butan-1-one

• ChemBase编号: 567689
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)N1CCC(n2cnnc2)CC1)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C20H26N6O/c1-3-17(26-18-8-6-5-7-16(18)23-19(26)4-2)20(27)24-11-9-15(10-12-24)25-13-21-22-14-25/h5-8,13-15,17H,3-4,9-12H2,1-2H3
• InChIKey: YMKFBMZCJDRIOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-1-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 2-(2-ethyl-1,3-benzodiazol-1-yl)-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]butan-1-one
• 别名: 2-ethyl-1-(1-{[4-(4H-1,2,4-triazol-4-yl)-1-piperidinyl]carbonyl}propyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9307133
• LogD (pH = 7.4): 1.4564492
• Log P: 1.471097
• 摩尔折射率: 105.2396 cm^3
• 极化性: 40.827087 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.97
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5