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

• ChemBase编号: 615715
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(nnn(c1)C1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1)C(O)(C)C
• Canonical SMILES: CC1(C)[C@H]2CC=C([C@@H]1C2)CN1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C20H32N4O/c1-19(2)15-6-5-14(17(19)11-15)12-23-9-7-16(8-10-23)24-13-18(21-22-24)20(3,4)25/h5,13,15-17,25H,6-12H2,1-4H3/t15-,17-/m0/s1
• InChIKey: SAGZDVLSGSYGFF-RDJZCZTQSA-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)-1H-1,2,3-triazol-4-yl]propan-2-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)-1,2,3-triazol-4-yl]propan-2-ol
• 别名: 2-[1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)-1H-1,2,3-triazol-4-yl]-2-propanol

理论计算性质

JChem

• Acid pKa: 13.691073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91282433
• LogD (pH = 7.4): 0.5344846
• Log P: 2.4021559
• 摩尔折射率: 112.5061 cm^3
• 极化性: 39.039734 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.57
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4