1-(3-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-3-oxopropyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 823533
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(c(=O)cccc1)CCC(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)CCn1ccccc1=O
• InChI: InChI=1S/C19H24N4O2/c1-16-5-4-8-20-17(16)15-21-11-13-23(14-12-21)19(25)7-10-22-9-3-2-6-18(22)24/h2-6,8-9H,7,10-15H2,1H3
• InChIKey: RGYNUZXCZUKNJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-3-oxopropyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(3-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-3-oxopropyl)pyridin-2-one
• 别名: 1-(3-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-3-oxopropyl)-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.02691698
• LogD (pH = 7.4): 0.5300077
• Log P: 0.54475707
• 摩尔折射率: 98.3664 cm^3
• 极化性: 37.136337 Å^3
• 极化表面积: 56.75 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: 0.02
• LOG S: -1.71
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5