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

• ChemBase编号: 745194
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: CC1(C)[C@H]2CC=C([C@@H]1C2)CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C20H28N2O/c1-19(2)16-6-5-15(18(19)12-16)14-22-10-7-20(23,8-11-22)17-4-3-9-21-13-17/h3-5,9,13,16,18,23H,6-8,10-12,14H2,1-2H3/t16-,18-/m0/s1
• InChIKey: CLSRVLHCSHQCDE-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.787238
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1253288
• LogD (pH = 7.4): 0.5778817
• Log P: 1.9782658
• 摩尔折射率: 94.2934 cm^3
• 极化性: 36.782898 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.75
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3