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

• ChemBase编号: 503965
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(C(=O)CCc2cnccc2)CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)CCc1cccnc1
• InChI: InChI=1S/C19H24N4O/c1-16-4-2-9-21-18(16)15-22-10-12-23(13-11-22)19(24)7-6-17-5-3-8-20-14-17/h2-5,8-9,14H,6-7,10-13,15H2,1H3
• InChIKey: RXJGSMQPYWKBAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.76352745
• LogD (pH = 7.4): 1.4110419
• Log P: 1.4271134
• 摩尔折射率: 94.4501 cm^3
• 极化性: 36.626785 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 0.85
• LOG S: -0.99
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5