1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-(oxan-2-ylmethoxy)ethan-1-one

• ChemBase编号: 793228
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(c2ncccc2C)CCN(C(=O)COCC2OCCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)COCC1CCCCO1
• InChI: InChI=1S/C18H27N3O3/c1-15-5-4-7-19-18(15)21-10-8-20(9-11-21)17(22)14-23-13-16-6-2-3-12-24-16/h4-5,7,16H,2-3,6,8-14H2,1H3
• InChIKey: YQOKVDUXUDXEDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-(oxan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-(oxan-2-ylmethoxy)ethanone
• 别名: 1-(3-methyl-2-pyridinyl)-4-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]piperazine

理论计算性质

JChem

• Acid pKa: 19.79535
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5753957
• LogD (pH = 7.4): 1.6194783
• Log P: 1.7345462
• 摩尔折射率: 93.3148 cm^3
• 极化性: 35.58508 Å^3
• 极化表面积: 54.9 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: 1.05
• LOG S: -2.53
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5