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

• ChemBase编号: 757222
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: C(=O)(N1CCN(c2ncccc2C)CC1)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C21H27N5O/c1-17-6-4-9-23-20(17)25-12-14-26(15-13-25)21(27)19(24-10-2-3-11-24)18-7-5-8-22-16-18/h4-9,16,19H,2-3,10-15H2,1H3
• InChIKey: WAZUTAFCSUDNNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethanone
• 别名: 1-(3-methyl-2-pyridinyl)-4-[3-pyridinyl(1-pyrrolidinyl)acetyl]piperazine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -1.61
• 极化表面积: 52.57 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0628257
• LogD (pH = 7.4): 1.6074849
• Log P: 2.061563
• 摩尔折射率: 107.1767 cm^3
• 极化性: 40.71776 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4