3-[(2-{1-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

• ChemBase编号: 408632
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: [C@H]1([C@@H]2[C@H]1[C@@H]1C[C@H]2CC1)C(=O)N1CCC(c2n(Cc3cnccc3)ccn2)CC1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1[C@@H]1C[C@H]2CC1)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C23H28N4O/c28-23(21-19-17-3-4-18(12-17)20(19)21)26-9-5-16(6-10-26)22-25-8-11-27(22)14-15-2-1-7-24-13-15/h1-2,7-8,11,13,16-21H,3-6,9-10,12,14H2/t17-,18+,19+,20-,21-
• InChIKey: ICLCKIKKAOTWJH-XXPBSIAGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-{1-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.0^2,^4]octane-3-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine
• IUPAC传统名: 3-[(2-{1-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.0^2,^4]octane-3-carbonyl]piperidin-4-yl}imidazol-1-yl)methyl]pyridine
• 别名: 3-[(2-{1-[(1R*,2S*,3r*,4R*,5S*)-tricyclo[3.2.1.0~2,4~]oct-3-ylcarbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0380589
• LogD (pH = 7.4): 1.8359939
• Log P: 1.8668269
• 摩尔折射率: 107.3936 cm^3
• 极化性: 41.672005 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.29
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4