1-(5-chloropyridin-2-yl)-4-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperazine

• ChemBase编号: 439927
• 分子式: C16H19ClN4S
• 平均质量: 334.86686
• 单一同位素质量: 334.10189531
• SMILES: N1(c2ncc(cc2)Cl)CCN(c2ncc(cc2)CSC)CC1
• Canonical SMILES: CSCc1ccc(nc1)N1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C16H19ClN4S/c1-22-12-13-2-4-15(18-10-13)20-6-8-21(9-7-20)16-5-3-14(17)11-19-16/h2-5,10-11H,6-9,12H2,1H3
• InChIKey: GZIUHMPKAIKASF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloropyridin-2-yl)-4-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperazine
• IUPAC传统名: 1-(5-chloropyridin-2-yl)-4-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperazine
• 别名: 1-(5-chloro-2-pyridinyl)-4-{5-[(methylthio)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): 3.3495822
• LogD (pH = 7.4): 4.0257134
• Log P: 4.048173
• 摩尔折射率: 95.6487 cm^3
• 极化性: 35.652775 Å^3
• 极化表面积: 32.26 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: 2
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.06
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4