1-[(3-methylpyridin-2-yl)methyl]-4-[2-(phenylsulfanyl)ethyl]piperazine

• ChemBase编号: 820034
• 分子式: C19H25N3S
• 平均质量: 327.4869
• 单一同位素质量: 327.17691882
• SMILES: N1(Cc2ncccc2C)CCN(CC1)CCSc1ccccc1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)CCSc1ccccc1
• InChI: InChI=1S/C19H25N3S/c1-17-6-5-9-20-19(17)16-22-12-10-21(11-13-22)14-15-23-18-7-3-2-4-8-18/h2-9H,10-16H2,1H3
• InChIKey: WTSDWWCZWGVJOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-[2-(phenylsulfanyl)ethyl]piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-[2-(phenylsulfanyl)ethyl]piperazine
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-[2-(phenylthio)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0522928
• LogD (pH = 7.4): 2.802058
• Log P: 3.3092356
• 摩尔折射率: 100.064 cm^3
• 极化性: 39.093887 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -1.31
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6