1-(1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)piperidin-3-ol

• ChemBase编号: 446406
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C21H29N5O2/c1-16-5-2-3-6-17(16)13-26-15-20(22-23-26)21(28)24-11-8-18(9-12-24)25-10-4-7-19(27)14-25/h2-3,5-6,15,18-19,27H,4,7-14H2,1H3
• InChIKey: ANKRWVMQYKPTQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(1-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-4-yl)piperidin-3-ol
• 别名: 1'-{[1-(2-methylbenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4742235
• LogD (pH = 7.4): 0.1021561
• Log P: 1.744236
• 摩尔折射率: 120.4266 cm^3
• 极化性: 41.3335 Å^3
• 极化表面积: 74.49 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: 6
• 质子供体: 1
• Log P: 0.57
• LOG S: -3.31
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4