1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 702745
• 分子式: C13H19N3OS
• 平均质量: 265.37446
• 单一同位素质量: 265.12488324
• SMILES: N1(c2ncccc2C)CCN(C(=O)CSC)CC1
• Canonical SMILES: CSCC(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C13H19N3OS/c1-11-4-3-5-14-13(11)16-8-6-15(7-9-16)12(17)10-18-2/h3-5H,6-10H2,1-2H3
• InChIKey: OCLCMXDHCHIFRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-(methylsulfanyl)ethanone
• 别名: 1-(3-methyl-2-pyridinyl)-4-[(methylthio)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.49993408
• LogD (pH = 7.4): 1.5440168
• Log P: 1.6590847
• 摩尔折射率: 76.4859 cm^3
• 极化性: 28.768957 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.09
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3