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

• ChemBase编号: 563428
• 分子式: C18H24N4S
• 平均质量: 328.47496
• 单一同位素质量: 328.17216779
• SMILES: N1(c2ncc(cc2)CSC)CCN(Cc2ncccc2C)CC1
• Canonical SMILES: CSCc1ccc(nc1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C18H24N4S/c1-15-4-3-7-19-17(15)13-21-8-10-22(11-9-21)18-6-5-16(12-20-18)14-23-2/h3-7,12H,8-11,13-14H2,1-2H3
• InChIKey: FZQUJZPGCPWSQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperazine
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-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): 1.9932749
• LogD (pH = 7.4): 3.2024903
• Log P: 3.2779171
• 摩尔折射率: 99.1635 cm^3
• 极化性: 37.786373 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -0.73
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5