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

• ChemBase编号: 708497
• 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(Sc2cc(ccc2)C)CC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCC(CC1)Sc1cccc(c1)C)C
• InChI: InChI=1S/C19H27N3OS/c1-15-4-3-5-19(12-15)24-18-6-8-21(9-7-18)13-17-14-22(10-11-23)20-16(17)2/h3-5,12,14,18,23H,6-11,13H2,1-2H3
• InChIKey: BFRODJLJCIYYRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-4-({4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}methyl)-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-methyl-4-({4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}methyl)pyrazol-1-yl]ethanol
• 别名: 2-[3-methyl-4-({4-[(3-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): -0.18996926
• LogD (pH = 7.4): 1.5819106
• Log P: 2.527736
• 摩尔折射率: 113.8074 cm^3
• 极化性: 39.37056 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