2-(2-phenyl-1H-imidazol-1-yl)-1-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 476586
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N1C(CCc2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccn1)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C23H26N4O/c28-22(18-26-17-15-25-23(26)19-8-2-1-3-9-19)27-16-7-5-11-21(27)13-12-20-10-4-6-14-24-20/h1-4,6,8-10,14-15,17,21H,5,7,11-13,16,18H2
• InChIKey: KXPUZRUSEHEINR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenyl-1H-imidazol-1-yl)-1-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-phenylimidazol-1-yl)-1-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 2-(2-{1-[(2-phenyl-1H-imidazol-1-yl)acetyl]-2-piperidinyl}ethyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6359887
• LogD (pH = 7.4): 3.2263787
• Log P: 3.2456946
• 摩尔折射率: 119.9114 cm^3
• 极化性: 43.172836 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.34
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6