2-{1-[(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}ethan-1-ol

• ChemBase编号: 727504
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: n1nc(cn1CC1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C20H32N4O/c1-20(2)17-4-3-16(19(20)11-17)13-23-8-5-15(6-9-23)12-24-14-18(7-10-25)21-22-24/h3,14-15,17,19,25H,4-13H2,1-2H3/t17-,19-/m0/s1
• InChIKey: GENAQQIQTDACHP-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)methyl]-1,2,3-triazol-4-yl}ethanol
• 别名: 2-{1-[(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)methyl]-1H-1,2,3-triazol-4-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.524856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2894567
• LogD (pH = 7.4): -0.012261524
• Log P: 2.0982392
• 摩尔折射率: 112.8163 cm^3
• 极化性: 38.96691 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.64
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6