1-(3-methylpyridin-2-yl)-4-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperazine

• ChemBase编号: 587897
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: s1c(ccc1CN1CCN(c2ncccc2C)CC1)C1OCCCC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C20H27N3OS/c1-16-5-4-9-21-20(16)23-12-10-22(11-13-23)15-17-7-8-19(25-17)18-6-2-3-14-24-18/h4-5,7-9,18H,2-3,6,10-15H2,1H3
• InChIKey: SXWYPHXUWXWNCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-2-yl)-4-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperazine
• IUPAC传统名: 1-(3-methylpyridin-2-yl)-4-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperazine
• 别名: 1-(3-methyl-2-pyridinyl)-4-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9224298
• LogD (pH = 7.4): 4.0730762
• Log P: 4.3743196
• 摩尔折射率: 104.4004 cm^3
• 极化性: 39.75184 Å^3
• 极化表面积: 28.6 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: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.4
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4