3-(2-methylphenyl)-3-phenyl-1-[4-(pyridin-4-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 733871
• 分子式: C25H27N3O
• 平均质量: 385.50138
• 单一同位素质量: 385.2154125
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)CC(c1c(C)cccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncc1)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C25H27N3O/c1-20-7-5-6-10-23(20)24(21-8-3-2-4-9-21)19-25(29)28-17-15-27(16-18-28)22-11-13-26-14-12-22/h2-14,24H,15-19H2,1H3
• InChIKey: ZAOWOKKDACMSFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-3-phenyl-1-[4-(pyridin-4-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-methylphenyl)-3-phenyl-1-[4-(pyridin-4-yl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(2-methylphenyl)-3-phenylpropanoyl]-4-(4-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1678534
• LogD (pH = 7.4): 3.3161619
• Log P: 4.150784
• 摩尔折射率: 117.6587 cm^3
• 极化性: 44.916103 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 3.16
• LOG S: -5.71
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5