2-[3-methyl-4-({4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}methyl)-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 741799
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: c1(c(nn(c1)CCO)C)CN1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCC(CC1)Sc1ccccc1C)C
• InChI: InChI=1S/C19H27N3OS/c1-15-5-3-4-6-19(15)24-18-7-9-21(10-8-18)13-17-14-22(11-12-23)20-16(17)2/h3-6,14,18,23H,7-13H2,1-2H3
• InChIKey: HJXLCVWMRNURIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-4-({4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}methyl)-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-methyl-4-({4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}methyl)pyrazol-1-yl]ethanol
• 别名: 2-[3-methyl-4-({4-[(2-methylphenyl)thio]-1-piperidinyl}methyl)-1H-pyrazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18448202
• LogD (pH = 7.4): 1.5877173
• Log P: 2.527736
• 摩尔折射率: 113.8074 cm^3
• 极化性: 39.370808 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 2.75
• LOG S: -3.06
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6