{1-[1-(3,5,5-trimethylhexyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanol

• ChemBase编号: 784116
• 分子式: C17H32N4O
• 平均质量: 308.46218
• 单一同位素质量: 308.25761166
• SMILES: n1n(cc(n1)CO)C1CCN(CC1)CCC(CC(C)(C)C)C
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)CCC(CC(C)(C)C)C
• InChI: InChI=1S/C17H32N4O/c1-14(11-17(2,3)4)5-8-20-9-6-16(7-10-20)21-12-15(13-22)18-19-21/h12,14,16,22H,5-11,13H2,1-4H3
• InChIKey: UIZXQCFLYZNJHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(3,5,5-trimethylhexyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanol
• IUPAC传统名: {1-[1-(3,5,5-trimethylhexyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methanol
• 别名: {1-[1-(3,5,5-trimethylhexyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.902045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9363283
• LogD (pH = 7.4): 0.3503899
• Log P: 2.4482799
• 摩尔折射率: 101.7111 cm^3
• 极化性: 35.213634 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.43
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 12