4-(benzyloxy)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]butan-1-one

• ChemBase编号: 835398
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(c2ncccc2C)CCN(C(=O)CCCOCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)CCCOCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-18-7-5-11-22-21(18)24-14-12-23(13-15-24)20(25)10-6-16-26-17-19-8-3-2-4-9-19/h2-5,7-9,11H,6,10,12-17H2,1H3
• InChIKey: GYHHCPRKCKJLRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]butan-1-one
• IUPAC传统名: 4-(benzyloxy)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]butan-1-one
• 别名: 1-[4-(benzyloxy)butanoyl]-4-(3-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9623848
• LogD (pH = 7.4): 3.0064676
• Log P: 3.1215355
• 摩尔折射率: 104.5261 cm^3
• 极化性: 39.670197 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.12
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7