N-(1H-1,2,3-benzotriazol-5-yl)-4-cyclohexylpiperazine-1-carboxamide

• ChemBase编号: 688163
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: C(=O)(N1CCN(CC1)C1CCCCC1)Nc1cc2nn[nH]c2cc1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCCCC1)Nc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C17H24N6O/c24-17(18-13-6-7-15-16(12-13)20-21-19-15)23-10-8-22(9-11-23)14-4-2-1-3-5-14/h6-7,12,14H,1-5,8-11H2,(H,18,24)(H,19,20,21)
• InChIKey: HGRPUQZGDMZBFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,2,3-benzotriazol-5-yl)-4-cyclohexylpiperazine-1-carboxamide
• IUPAC传统名: N-(1H-1,2,3-benzotriazol-5-yl)-4-cyclohexylpiperazine-1-carboxamide
• 别名: N-1H-1,2,3-benzotriazol-5-yl-4-cyclohexylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.745742
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.31988782
• LogD (pH = 7.4): 1.4289286
• Log P: 1.8065816
• 摩尔折射率: 94.4555 cm^3
• 极化性: 36.424812 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.29
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 2