2-(1-{[1-(6-methylhept-5-en-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 585794
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: n1nc(cn1CC1CCN(CC1)C(CCC=C(C)C)C)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)C(CCC=C(C)C)C
• InChI: InChI=1S/C18H32N4O/c1-15(2)5-4-6-16(3)21-10-7-17(8-11-21)13-22-14-18(9-12-23)19-20-22/h5,14,16-17,23H,4,6-13H2,1-3H3
• InChIKey: RDOAIOXWNZFWAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(6-methylhept-5-en-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[1-(6-methylhept-5-en-2-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-(1-{[1-(1,5-dimethylhex-4-en-1-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.524857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.881798
• LogD (pH = 7.4): 0.094449975
• Log P: 2.5698228
• 摩尔折射率: 107.4736 cm^3
• 极化性: 36.741673 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.22
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 12