potassium benzoyl[2-(pyridin-3-yl)piperidine-1-carbothioyl]azanide

• ChemBase编号: 186312
• 分子式: C18H18KN3OS
• 平均质量: 363.51832
• 单一同位素质量: 363.08076489
• SMILES: C(=S)([N-]C(=O)c1ccccc1)N1C(c2cnccc2)CCCC1.[K+]
• Canonical SMILES: S=C(N1CCCCC1c1cccnc1)[N-]C(=O)c1ccccc1.[K+]
• InChI: InChI=1S/C18H19N3OS.K/c22-17(14-7-2-1-3-8-14)20-18(23)21-12-5-4-10-16(21)15-9-6-11-19-13-15;/h1-3,6-9,11,13,16H,4-5,10,12H2,(H,20,22,23);/q;+1/p-1
• InChIKey: QIGJMYJHVUXBDO-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: potassium benzoyl[2-(pyridin-3-yl)piperidine-1-carbothioyl]azanide
• IUPAC传统名: potassium benzoyl(2-(pyridin-3-yl)piperidine-1-carbothioyl)azanide

登记号

• PubChem SID: 164242222
• PubChem CID: 23717290

理论计算性质

• Acid pKa: 13.867033
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1644766
• LogD (pH = 7.4): 3.2321506
• Log P: 3.2331045
• 摩尔折射率: 94.6312 cm^3
• 极化性: 36.42976 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: K+
• 分类: Derivatives & analogs of Natural Compounds