1-[1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)piperidin-4-yl]piperidin-3-ol

• ChemBase编号: 550884
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C19H31N5O2/c25-17-7-4-10-23(13-17)15-8-11-22(12-9-15)19(26)18-14-24(21-20-18)16-5-2-1-3-6-16/h14-17,25H,1-13H2
• InChIKey: SWEGAAWZNQFSBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)piperidin-4-yl]piperidin-3-ol
• IUPAC传统名: 1-[1-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)piperidin-4-yl]piperidin-3-ol
• 别名: 1'-[(1-cyclohexyl-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): -1.9128937
• LogD (pH = 7.4): -0.33656088
• Log P: 1.305612
• 摩尔折射率: 111.787 cm^3
• 极化性: 38.47228 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.54
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 3