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

• ChemBase编号: 435758
• 分子式: C19H34N4O
• 平均质量: 334.49946
• 单一同位素质量: 334.27326173
• SMILES: n1n(cc(n1)CCCO)C1CCN(CC1)CC(CCC=C(C)C)C
• Canonical SMILES: OCCCc1nnn(c1)C1CCN(CC1)CC(CCC=C(C)C)C
• InChI: InChI=1S/C19H34N4O/c1-16(2)6-4-7-17(3)14-22-11-9-19(10-12-22)23-15-18(20-21-23)8-5-13-24/h6,15,17,19,24H,4-5,7-14H2,1-3H3
• InChIKey: SMSCSJIKFKYIQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.96043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.65498066
• LogD (pH = 7.4): 0.3615346
• Log P: 2.7908497
• 摩尔折射率: 112.0644 cm^3
• 极化性: 38.585186 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.64
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 9