1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 592579
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(=O)(N1CCN(c2ncccc2C)CC1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C21H27N5O2/c1-17-4-2-7-23-20(17)25-8-10-26(11-9-25)21(27)19(18-5-3-6-22-16-18)24-12-14-28-15-13-24/h2-7,16,19H,8-15H2,1H3
• InChIKey: LAZZCGBBKDYKEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethanone
• 别名: 4-[2-[4-(3-methyl-2-pyridinyl)-1-piperazinyl]-2-oxo-1-(3-pyridinyl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.10256669
• LogD (pH = 7.4): 1.3194964
• Log P: 1.4372652
• 摩尔折射率: 108.7102 cm^3
• 极化性: 41.413254 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 0.55
• LOG S: -1.15
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4