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

• ChemBase编号: 692100
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C22H31N5O2/c1-17-5-2-3-7-19(17)14-27-15-21(23-24-27)22(29)25-11-8-20(9-12-25)26-10-4-6-18(13-26)16-28/h2-3,5,7,15,18,20,28H,4,6,8-14,16H2,1H3
• InChIKey: LBBAETVLRCHPFR-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-yl]methanol
• IUPAC传统名: [1-(1-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-4-yl)piperidin-3-yl]methanol
• 别名: (1'-{[1-(2-methylbenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,4'-bipiperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.431449
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5497688
• LogD (pH = 7.4): -0.14797066
• Log P: 1.7889905
• 摩尔折射率: 125.3666 cm^3
• 极化性: 43.17238 Å^3
• 极化表面积: 74.49 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: 6
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.58
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5