1-{1-[1-(1,4-dimethylpiperidine-4-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethan-1-ol

• ChemBase编号: 776515
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1nc(cn1C1CCN(C(=O)C2(CCN(CC2)C)C)CC1)C(O)C
• Canonical SMILES: CN1CCC(CC1)(C)C(=O)N1CCC(CC1)n1nnc(c1)C(O)C
• InChI: InChI=1S/C17H29N5O2/c1-13(23)15-12-22(19-18-15)14-4-8-21(9-5-14)16(24)17(2)6-10-20(3)11-7-17/h12-14,23H,4-11H2,1-3H3
• InChIKey: QXLFGAWFRKOKFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(1,4-dimethylpiperidine-4-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethan-1-ol
• IUPAC传统名: 1-{1-[1-(1,4-dimethylpiperidine-4-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}ethanol
• 别名: 1-(1-{1-[(1,4-dimethylpiperidin-4-yl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 13.816687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9728637
• LogD (pH = 7.4): -1.3546214
• Log P: 0.19945699
• 摩尔折射率: 104.0556 cm^3
• 极化性: 35.796215 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: 5
• 质子供体: 1
• Log P: -2.19
• LOG S: -1.08
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 3