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

• ChemBase编号: 406298
• 分子式: C19H34N4O
• 平均质量: 334.49946
• 单一同位素质量: 334.27326173
• SMILES: c1(nnn(c1)C1CCN(CC1)CC(CCC=C(C)C)C)C(O)(C)C
• Canonical SMILES: CC(CN1CCC(CC1)n1nnc(c1)C(O)(C)C)CCC=C(C)C
• InChI: InChI=1S/C19H34N4O/c1-15(2)7-6-8-16(3)13-22-11-9-17(10-12-22)23-14-18(20-21-23)19(4,5)24/h7,14,16-17,24H,6,8-13H2,1-5H3
• InChIKey: URKKAUGXADBGRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.691112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1695786
• LogD (pH = 7.4): 0.9050772
• Log P: 3.2667058
• 摩尔折射率: 111.8172 cm^3
• 极化性: 38.657703 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: 2.69
• LOG S: -2.92
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7