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

• ChemBase编号: 357914
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C22H31N5O2/c28-20-9-5-12-26(16-20)19-10-14-25(15-11-19)22(29)21-17-27(24-23-21)13-4-8-18-6-2-1-3-7-18/h1-3,6-7,17,19-20,28H,4-5,8-16H2
• InChIKey: APBPTUBAHOLUJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{1-[1-(3-phenylpropyl)-1,2,3-triazole-4-carbonyl]piperidin-4-yl}piperidin-3-ol
• 别名: 1'-{[1-(3-phenylpropyl)-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): -1.2545934
• LogD (pH = 7.4): 0.32160532
• Log P: 1.9640445
• 摩尔折射率: 124.7414 cm^3
• 极化性: 43.17514 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.69
• LOG S: -4.15
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6