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

• ChemBase编号: 614709
• 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)C(c2ccccc2)C)CC1)Cc1cnccc1
• Canonical SMILES: CC(C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-18(20-7-3-2-4-8-20)23(28)26-13-9-21(10-14-26)22-25-12-15-27(22)17-19-6-5-11-24-16-19/h2-8,11-12,15-16,18,21H,9-10,13-14,17H2,1H3
• InChIKey: WXLPHBRSHDNSTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-phenyl-1-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 3-({2-[1-(2-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): 1.9703996
• LogD (pH = 7.4): 2.7683306
• Log P: 2.7991636
• 摩尔折射率: 110.0998 cm^3
• 极化性: 42.407776 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.52
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5