3-phenyl-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 529398
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCc2ccccc2)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccncc1)CCc1ccccc1
• InChI: InChI=1S/C23H26N4O/c28-22(7-6-19-4-2-1-3-5-19)26-15-10-21(11-16-26)23-25-14-17-27(23)18-20-8-12-24-13-9-20/h1-5,8-9,12-14,17,21H,6-7,10-11,15-16,18H2
• InChIKey: MCWYSJLEFZSNRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-phenyl-1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 4-({2-[1-(3-phenylpropanoyl)-4-piperidinyl]-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): 1.7710673
• LogD (pH = 7.4): 2.6674588
• Log P: 2.7007458
• 摩尔折射率: 110.1263 cm^3
• 极化性: 42.407795 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: 2.38
• LOG S: -2.66
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6