1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 321631
• 分子式: C17H23N3S
• 平均质量: 301.44962
• 单一同位素质量: 301.16126875
• SMILES: c1(cn(nc1)C)CN1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C17H23N3S/c1-14-5-3-4-6-17(14)21-16-7-9-20(10-8-16)13-15-11-18-19(2)12-15/h3-6,11-12,16H,7-10,13H2,1-2H3
• InChIKey: BTRKAFBTLFVICS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 4-[(2-methylphenyl)sulfanyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine
• 别名: 4-[(2-methylphenyl)thio]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.48792064
• LogD (pH = 7.4): 2.2615228
• Log P: 3.0864677
• 摩尔折射率: 102.9236 cm^3
• 极化性: 35.163437 Å^3
• 极化表面积: 21.06 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: 2.92
• LOG S: -2.88
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4