5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrazin-2-ol

• ChemBase编号: 361767
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: C(=O)(c1ncc(nc1)O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C17H19N3O2S/c1-12-4-2-3-5-15(12)23-13-6-8-20(9-7-13)17(22)14-10-19-16(21)11-18-14/h2-5,10-11,13H,6-9H2,1H3,(H,19,21)
• InChIKey: XWOFVHHRGDYXKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrazin-2-ol
• IUPAC传统名: 5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrazin-2-ol
• 别名: 5-({4-[(2-methylphenyl)thio]-1-piperidinyl}carbonyl)-2-pyrazinol

理论计算性质

JChem

• Acid pKa: 9.696137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2565737
• LogD (pH = 7.4): 2.2544427
• Log P: 2.256601
• 摩尔折射率: 91.9579 cm^3
• 极化性: 34.87533 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.09
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3