{1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 855679
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C20H30N6O2/c1-24-12-9-21-19(24)18(27)16-7-10-25(11-8-16)20(28)17-14-26(23-22-17)13-15-5-3-2-4-6-15/h9,12,14-16,18,27H,2-8,10-11,13H2,1H3
• InChIKey: SAQLCFBQXDEHMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: {1-[1-(cyclohexylmethyl)-1,2,3-triazole-4-carbonyl]piperidin-4-yl}(1-methylimidazol-2-yl)methanol
• 别名: (1-{[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3489273
• LogD (pH = 7.4): 1.7037888
• Log P: 1.7118183
• 摩尔折射率: 117.6419 cm^3
• 极化性: 40.332275 Å^3
• 极化表面积: 89.07 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: 7
• 质子供体: 1
• Log P: 0.26
• LOG S: -4.64
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5