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

• ChemBase编号: 340415
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)CO)CCC2)n(ccn1)C
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C14H20N6O2/c1-18-6-4-15-13(18)14(22)19-5-2-3-11(7-19)8-20-9-12(10-21)16-17-20/h4,6,9,11,21H,2-3,5,7-8,10H2,1H3
• InChIKey: NXCSPVKJTKWLPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9048605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5745102
• LogD (pH = 7.4): -0.57288545
• Log P: -0.57286453
• 摩尔折射率: 92.0528 cm^3
• 极化性: 30.135849 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.78
• LOG S: -1.21
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4