1-(4-methyl-3-phenylpiperazin-1-yl)-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 645529
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N1(CC(N(CC1)C)c1ccccc1)C(=O)CCc1cnccc1
• Canonical SMILES: O=C(N1CCN(C(C1)c1ccccc1)C)CCc1cccnc1
• InChI: InChI=1S/C19H23N3O/c1-21-12-13-22(15-18(21)17-7-3-2-4-8-17)19(23)10-9-16-6-5-11-20-14-16/h2-8,11,14,18H,9-10,12-13,15H2,1H3
• InChIKey: FWSRJOQINWNMQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-3-phenylpiperazin-1-yl)-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-(4-methyl-3-phenylpiperazin-1-yl)-3-(pyridin-3-yl)propan-1-one
• 别名: 1-methyl-2-phenyl-4-(3-pyridin-3-ylpropanoyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.39727986
• LogD (pH = 7.4): 1.9266737
• Log P: 2.1096597
• 摩尔折射率: 91.7582 cm^3
• 极化性: 35.771904 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -1.87
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4