2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 486432
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)CN1[C@@H](CCC[C@@H]1C)C)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)CN1[C@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C21H28N4O/c1-15-7-6-8-16(2)25(15)14-20(26)24-12-11-18-19(13-24)23-21(22-18)17-9-4-3-5-10-17/h3-5,9-10,15-16H,6-8,11-14H2,1-2H3,(H,22,23)/t15-,16+
• InChIKey: YRSUDRZWYIXPLW-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethanone
• 别名: 5-{[(2R*,6S*)-2,6-dimethylpiperidin-1-yl]acetyl}-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.7401905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3850291
• LogD (pH = 7.4): 1.5289158
• Log P: 2.4355118
• 摩尔折射率: 114.1122 cm^3
• 极化性: 40.791676 Å^3
• 极化表面积: 52.23 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: 3.56
• LOG S: -4.81
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3