1-[(1-{[1-(1H-imidazole-5-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]azepane

• ChemBase编号: 829834
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1nc(cn1CC1CCN(C(=O)c2[nH]cnc2)CC1)CN1CCCCCC1
• Canonical SMILES: O=C(c1[nH]cnc1)N1CCC(CC1)Cn1nnc(c1)CN1CCCCCC1
• InChI: InChI=1S/C19H29N7O/c27-19(18-11-20-15-21-18)25-9-5-16(6-10-25)12-26-14-17(22-23-26)13-24-7-3-1-2-4-8-24/h11,14-16H,1-10,12-13H2,(H,20,21)
• InChIKey: SSRIHMZORGIWJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{[1-(1H-imidazole-5-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]azepane
• IUPAC传统名: 1-[(1-{[1-(3H-imidazole-4-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]azepane
• 别名: 1-[(1-{[1-(1H-imidazol-5-ylcarbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]azepane

理论计算性质

JChem

• Acid pKa: 9.457612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6405542
• LogD (pH = 7.4): 0.20951094
• Log P: 0.5689686
• 摩尔折射率: 116.125 cm^3
• 极化性: 39.454647 Å^3
• 极化表面积: 82.94 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: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.26
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5