1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 847123
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(=O)CCc2ccncc2)CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1C)CCc1ccncc1
• InChI: InChI=1S/C20H25N3O/c1-17-4-2-3-5-19(17)16-22-12-14-23(15-13-22)20(24)7-6-18-8-10-21-11-9-18/h2-5,8-11H,6-7,12-16H2,1H3
• InChIKey: DXQUBTJAAAIHLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-3-(pyridin-4-yl)propan-1-one
• 别名: 1-(2-methylbenzyl)-4-[3-(4-pyridinyl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6181859
• LogD (pH = 7.4): 2.2936099
• Log P: 2.563314
• 摩尔折射率: 97.1292 cm^3
• 极化性: 37.53855 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: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.27
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5