2-(pyridin-3-yl)piperidin-1-ium; dibutyl sulfanidyl(sulfanylidene)phosphonite

• ChemBase编号: 199686
• 分子式: C18H33N2O2PS2
• 平均质量: 404.570581
• 单一同位素质量: 404.17210694
• SMILES: P(=S)([S-])(OCCCC)OCCCC.[NH2+]1C(c2cnccc2)CCCC1
• Canonical SMILES: C1CC[NH2+]C(C1)c1cccnc1.CCCCOP(=S)(OCCCC)[S-]
• InChI: InChI=1S/C10H14N2.C8H19O2PS2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9;1-3-5-7-9-11(12,13)10-8-6-4-2/h3-4,6,8,10,12H,1-2,5,7H2;3-8H2,1-2H3,(H,12,13)
• InChIKey: PSVMERCUFCYDER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)piperidin-1-ium; dibutyl sulfanidyl(sulfanylidene)phosphonite
• IUPAC传统名: 2-(pyridin-3-yl)piperidin-1-ium; dibutyl sulfanidyl(sulfanylidene)phosphonite

登记号

• PubChem SID: 164255596
• PubChem CID: 16399454

理论计算性质

• Acid pKa: 1.3512241
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.4771285
• LogD (pH = 7.4): 2.4760973
• Log P: 4.0190663
• 摩尔折射率: 66.2238 cm^3
• 极化性: 26.937378 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: O,O-dibutyl phosphorodithioate
• 分类: Rare Derivatives of Natural Compounds