2-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrazine

• ChemBase编号: 768983
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: C(=O)(N1CCC(Sc2c(C)cccc2)CC1)c1nccnc1
• Canonical SMILES: Cc1ccccc1SC1CCN(CC1)C(=O)c1cnccn1
• InChI: InChI=1S/C17H19N3OS/c1-13-4-2-3-5-16(13)22-14-6-10-20(11-7-14)17(21)15-12-18-8-9-19-15/h2-5,8-9,12,14H,6-7,10-11H2,1H3
• InChIKey: BXTHIBBMCYNKQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9657085
• LogD (pH = 7.4): 1.9657087
• Log P: 1.9657087
• 摩尔折射率: 89.6635 cm^3
• 极化性: 34.257103 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.27
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3