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

• ChemBase编号: 712557
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)CCCOc2ccccc2)CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)CCCOc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-18-7-5-11-22-20(18)17-23-12-14-24(15-13-23)21(25)10-6-16-26-19-8-3-2-4-9-19/h2-5,7-9,11H,6,10,12-17H2,1H3
• InChIKey: GYNVSVYVMSFFIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-4-phenoxybutan-1-one
• IUPAC传统名: 1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-4-phenoxybutan-1-one
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-(4-phenoxybutanoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8367804
• LogD (pH = 7.4): 2.3937054
• Log P: 2.408455
• 摩尔折射率: 102.7006 cm^3
• 极化性: 40.046898 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: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.5
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7