1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 467951
• 分子式: C18H25N3S
• 平均质量: 315.4762
• 单一同位素质量: 315.17691882
• SMILES: c1(c(n(nc1)C)C)CN1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1SC1CCN(CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C18H25N3S/c1-14-6-4-5-7-18(14)22-17-8-10-21(11-9-17)13-16-12-19-20(3)15(16)2/h4-7,12,17H,8-11,13H2,1-3H3
• InChIKey: CSYATBDFYYONKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(2-methylphenyl)sulfanyl]piperidine
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(2-methylphenyl)thio]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.4970502
• LogD (pH = 7.4): 2.2624304
• Log P: 3.286029
• 摩尔折射率: 108.0733 cm^3
• 极化性: 36.927948 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: 3.38
• LOG S: -3.38
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4